Journal of Science: Advanced Materials and Devices 7 (2022) 100459

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Journal of Science: Advanced Materials and Devices

journal homepage: www.elsevier.com/locate/jsamd

Original Article

Trans-polyacetylene based organic spin valve for a multifunctional

spin-based device: A first principle analysis
Kumar Gaurav a, Boddepalli SanthiBhushan b, Gonzalo Gutierrez c, Rajeev Ahuja d, e,
Anurag Srivastava a, *
a
Advanced Materials Research Group, CNT Laboratory, ABV - Indian Institute of Information Technology and Management, Gwalior, M.P., India
b
Department of Electronics and Communication Engineering, Indian Institute of Information Technology, Allahabad, U.P., India
c
Group of Nano Materials, Department of Physics, University of Chile, Santiago, Chile
d
Condensed Matter Theory Group, Department of Physics and Astronomy, Uppsala University, Uppsala, Sweden
e
Department of Physics, Indian Institute of Technology, Ropar, Punjab, India

a r t i c l e i n f o a b s t r a c t

Article history: Carbon-based materials are the promising candidates for the design of multifunctional spintronic de-
Received 1 October 2021 vices, owing to their fascinating inherent attributes such as the ballistic transport nature, long spin
Received in revised form coherence time, etc. Here, we report the spin-dependent electron transport properties of a trans-
3 April 2022
polyacetylene channel sandwiched between two semi-infinite hydrogen-passivated zigzag graphene
Accepted 11 April 2022
Available online 18 April 2022
nanoribbon (ZGNR) electrodes within the framework of spin-polarized density functional theory (DFT)
and non-equilibrium Green's function (NEGF) formalisms. The proposed device exhibits an excellent
spin-dependent transport behavior within the bias window of [-0.5 V, 0.5 V]. In parallel configuration
Keywords:
Trans-polyacetylene
(PC), the device offers an ideal spin filtration efficiency of almost 100% within the bias range of [-0.4 V,
Spintronics 0.4 V], and in antiparallel configuration (APC), it exhibits negative differential resistance (NDR), dual-spin
Spin caloritronics rectification, and dual-spin filtration effects. Also, a high tunnel magnetoresistance (TMR) of 1.2
105% is
Density functional theory (DFT) achieved. To validate the aforementioned effects, the transmission spectra along with the area enclosed
Non-equilibrium Green's function (NEGF) by the curve, eigenvalues, eigenstates, and quantum conductance have also been analyzed. In addition,
the impact of hybridization and torsion defects on the spin-dependent transport phenomenon through
trans-polyacetylene has been investigated. Furthermore, the modelled device is observed to exhibit the
spin Seebeck effect in PC under the influence of temperature gradient. The proposed device may stand as
a good contender for various spintronic and spin caloritronic applications.
© 2022 Vietnam National University, Hanoi. Published by Elsevier B.V. This is an open access article
under the CC BY-NC-ND license (http://creativecommons.org/licenses/by-nc-nd/4.0/).

1. Introduction have gained enormous attention from the research community in

both theoretical and experimental domains. In particular, the spin
Spintronics is an emerging multidisciplinary domain in nano- valve research is at the forefront, owing to its vast applications in
technology that deals with an electron's spin-dependent properties the field of magnetic sensors and information storage.
besides its charge-dependent properties [1e3]. An addition of spin Spin valve has been the immediate outcome of GMR discovery.
as a degree of freedom offers new capabilities, effects, and func- A metallic spin valve [5] was first realized at IBM research division
tionalities to the device. Spintronics came to light by the advent of lab in 1991 using non-magnetic metal (Cu, Ag, and Au) layer as
giant magnetoresistance (GMR) in 1988 while studying a Fe/Cr/Fe spacer material. Here, they observed an in-plane magnetoresis-
multilayer system [4]. Over the past few decades, spin-based de- tance, and a relative change in resistance (DR) of 5% in 10 Oe at
vices such as spin valves [5e7] and spin field effect transistors [8,9] room temperature. However, it has certain limitations, such as in-
signal amplification and incompatibility with existing semi-
conductor technology. Later in 2002, Dediu et al. [10] reported the
first experimental evidence of the direct spin polarized transport
* Corresponding author. Room No-110, First Floor, E-Block, ABV-IIITM, Gwalior, through an organic semiconductor, with a GMR of 30% and spin
Madhya Pradesh, 474010, India.
diffusion length of approximately 200 nm in Sexithienyl (T6)
E-mail address: profanurag@gmail.com (A. Srivastava).
Peer review under responsibility of Vietnam National University, Hanoi.
organic molecule at room temperature. Soon after this discovery,

https://doi.org/10.1016/j.jsamd.2022.100459
2468-2179/© 2022 Vietnam National University, Hanoi. Published by Elsevier B.V. This is an open access article under the CC BY-NC-ND license (http://creativecommons.org/
licenses/by-nc-nd/4.0/).
K. Gaurav, B. SanthiBhushan, G. Gutierrez et al. Journal of Science: Advanced Materials and Devices 7 (2022) 100459

Xiong et al. [6] reported the first organic spin valve effect with a spin-dependent transport under the influence of temperature
small p-conjugated molecule 8-hydroxy-quinoline aluminium gradient has also been studied for its possible application in the
(Alq3) as spacer material. In this device, a GMR of 40% was ob- field of spin caloritronics [27,28].
tained at 11 K that reaches zero as the temperature increases This article is organized as follows. The next section elaborates
beyond 200 K, with an estimated spin diffusion length of 45 nm at the theoretical approach and computational details adopted for this
11 K. It has been discussed elsewhere that, the p-conjugated work. Subsequently, the results and discussion section elaborates
organic semiconductors made up of elements with lower atomic on the structural as well as electronic properties and spin-
number can have remarkably weak spineorbit interaction (SOI), dependent transport under the influence of applied bias and tem-
and weak hyperfine interaction resulting in a very long spin perature gradient.
relaxation time (spin diffusion length) [11e13]. Moreover, they
may offer additional advantages over their counterparts, such as
self-assembly process, tunable electronic structures, large spin 2. Computational methods
coherence, and chemical flexibility. These findings suggest that
the usage of organic molecules may not be limited to organic spin The computation has been carried out using the spin-polarized
valves [7,14,15], but also for spin photoresponse devices [16] and density functional theory (DFT) [29] and non-equilibrium Green's
spin-OLEDs [17]. function (NEGF) [30] formalism based ab-initio code, Synopsys-
Over the years, researchers have paid special attention to the Quantum ATK [31]. The spin-dependent generalized gradient
carbon-based spintronics, owing to their fascinating transport and approximation [32] functional with PerdeweBurkeeErnzerhof
spin attributes. Rocha et al. [14] modeled an organic spin valve by parameterization has been employed to describe the
using octane and tricene in tunnelling and metallic regimes, exchangeecorrelation interaction energies of electrons, as it con-
respectively, and also demonstrated the molecule selection via. siders both the electron density and its gradient. The double-z-
end-group engineering. Hill et al. [18] also reported similar spin polarized basis sets have been chosen to expand the wave functions
valve effect in planar graphene, that shows a 10% change in resis- and to provide an accurate description of p conjugated bonds, with
tance as the spin orientation of electrodes changes from PC to APC a sufficient grid mesh cutoff of 160 Ry. Before proceeding to the
at 300 K and the applied field is swept between þ450 G transport calculations, the device structure has been relaxed via.
and 450 G. So far, various 1-D namomaterials and organic mole- Limited-memory-Broyden-Fletcher-Goldfarb-Shanno (LBFGS)
cules have been explored, both experimentally and computation- optimization process, such that the maximum residual force on
ally to study its morphological impact on the spin valve effects. each atom converges to below 0.05 eV Å1. Furthermore, a suffi-
Zeng et al. [19] investigated the carbon atomic chain embedded cient vacuum region was considered in the non-transport di-
between graphene nanoribbons for spintronic applications such as rections (i.e. along x and y-axis) to reduce the spurious interactions
spin filter and spin valve. Sharko et al. [20] fabricated a multilayer among neighboring supercells introduced by the periodic boundary
spin valve using CoFeP/Cu-Magnetic nanowires, that offer a conditions. The MonkhorstePack k-point sampling has been set to
maximum GMR up to ~9%. The authors claimed the structure to be a be 1
1
100 for transport calculations. Here, two sets of device
promising candidate for the magnetic field sensor. Bordoloi et al. configurations have been considered, based on the initial magne-
[21] developed a double quantum dot-spin valve (DQD-SV) using tizations of left (source) and right (drain) electrodes. In parallel
InAs nanowire with ferromagnetic split gates that results in a configuration (PC), both the electrodes have same alignment (or
tunnel magnetoresistance (TMR), electrically tunable in a range orientation) of spin. Whereas, in antiparallel configuration (APC),
of þ80% and 90%. Recently, Zhou et al. [22] achieved a spin in- both the electrodes have opposite alignment of spin i.e. having a
jection efficiency of 100% and a large TMR in graphene nanoribbons phase difference of 180 .
under transverse electric field. The spin-polarized transmission coefficient (T[(Y)(E, V)) of the
Earlier, Gaurav et al. investigated [23] the influence of hybridi- system at a particular bias voltage (V) is given by,
zation as well as torsion defects on the electron charge transport
through trans-polyacetylene with homogeneous electrodes for T [ðYÞ ðE; VÞ ¼ Tr ½GL ðE; VÞGR ðE; VÞGR ðE; VÞGA ðE; VÞ[ðYÞ (1)
both relaxed and external maximum tensile stress conditions. The A R
Here, G and G indicate the advanced and retarded Green's
present article explores the trans-polyacetylene based organic spin
functions, respectively. GR and GL are the coupling functions refer-
valve as a multifunctional device, particularly as a spin filter, spin
ring to the imaginary part of right and left electrode self-energies,
diode, and spin-based oscillator. Trans-polyacetylene is basically a
respectively.
conducting polymer having n repetitive units of (-C¼C-)n, indi-
The above mentioned equation (1) is incorporated into the
cating inherent conjugation. It is an isomer of polyacetylene - a
Landauer-Buttiker formula [33], to determine the spin-dependent
one-dimensional conjugated organic polymer. Polyacetylene is the
currentevoltage (IeV) characteristics of the device,
simplest possible organic polymer having sp2 hybridized carbon
atoms, first reported in 1929 by Champetier from the polymeriza- mðL
2e
tion of acetylene [24]. Trans-polyacetylene has been chosen for the I [ðYÞ ¼ T [ðYÞ ðE; VÞ½f ðE  mL Þ  f ðE  mR ÞdE (2)
present study as this possesses all the properties required for a h
mR
spacer material of organic spin valves, owing to the p-conjugation
and lower atomic number of constituent elements [6]. Earlier, Here, h, e, and f(E) are the Planck's constant, elementary charge,
trans-polyacetylene was also successfully utilized in various other and Fermi-Dirac distribution function, respectively. mR and mL are
applications such as solar cells [25] and mechanochemistry [26]. the chemical potentials of right and left electrodes, respectively.
The present work further investigates the influence of different Additionally, the spin-dependent current under the influence of
tunnel barrier lengths, hybridization defects (introduction of sp3 temperature gradient (DT) has been calculated in the PC configu-
hybridized carbon atom), and torsion defects on the spin- ration using DT ¼ TR - TL. Here, TR and TL correspond to the tem-
dependent transport phenomena of our device. Additionally, perature of the right and left electrodes, respectively.

2
K. Gaurav, B. SanthiBhushan, G. Gutierrez et al. Journal of Science: Advanced Materials and Devices 7 (2022) 100459

3. Results and discussion minority spins refer to the electrons’ up and down spin compo-
nents, respectively. At zero bias, as the current due to both the spin
3.1. Spin-dependent transport phenomena components is zero, hence the efficiency has been computed in
terms of transmission coefficients, as shown in the equation (4):
For the detailed spin-dependent transport analysis, the structural
and electronic properties of the device have been studied. The device Ta ðEF Þ  Tb ðEF Þ
h¼
100% (4)
schematic of trans-polyacetylene sandwiched between the two Ta ðEF Þ þ Tb ðEF Þ
semi-infinite H-passivated ZGNR electrodes is shown in Fig. 1, where
the measured lattice constant, CeC and CeH bond lengths, and Here, Ta(EF) and Tb(EF) represent the majority and minority spin
width of the optimized ZGNR are in accordance with the literature transmission coefficients at the Fermi level, respectively. Fig. 4a
[34,35]. The spin dependent band structure and DOS profiles of illustrates the spin filtration efficiency (h) as a function of bias
ZGNR electrodes reveal their magnetic metallic behavior [36] (See potential in the PC, which shows an efficiency of almost 100%
Fig. S1 and analysis provided in the supplementary information). within the voltage range of [0.4 V, 0.4 V]. This can also be
Moreover, the spin-dependent transmission spectrum for both attributed to the large spin-splitting energy near the Fermi level, as
the PC and APC at zero bias, is depicted in Fig. 2. From Fig. 2a, it can highlighted via. green arrows in Fig. 2a to indicate the energy range.
be seen that the equilibrium between two spin states got disturbed To further justify the aforementioned effect and IeV characteristics
in the vicinity of Fermi level (EF). The spin up and spin down states in the PC, the area enclosed by the transmission coefficient (T(E))
are available at different energy regions, thus resulting in a non- curve at a particular bias voltage has also been extracted (See
zero spin polarized current. Table 1 lists the maximum trans- Fig. 4b). Here, the area enclosed by the up spin component is
mission coefficients at the EF for PC and APC. In PC, the up spin significantly higher than the down spin component and is sym-
states attain the maximum value and offer a large spin splitting metric w.r.t 0 V. Hence, the up spin current increases almost line-
energy, a crucial parameter for spin filtering phenomena. arly and symmetrically, while the down spin current is mostly
Further, the spin-dependent transport properties of the suppressed within the bias window. However, as the bias voltage
modeled device in PC and APC configurations have been examined. increases from 0.4 V to 0.5 V, the area enclosed by up (down) spin
The currentevoltage (IeV) characteristics are computed for a bias component decreases (increases), resulting in a minor reduction of
range of 0.5 Ve0.5 V and are plotted in Fig. 3. In PC configuration, h value at 0.5 V as shown in Fig. 4a.
the current through the device is highly spin-polarized (see Fig. 3a). In APC configuration (see Fig. 3b), the up spin current is
The up spin current shows a symmetric behavior w.r.t origin, and completely suppressed, whereas the down spin current raises from
increases linearly till ±0.3 V, thereafter decreases slowly with the zero for the positive bias voltages above 0.2 V. This indicates the
applied bias voltage. In contrast, the spin down current is semiconducting behavior of the device in APC with a threshold
completely suppressed in both negative and positive sides of the voltage of 0.2 V, owing to the low transmission coefficients below
bias window. It indicates that the modeled device allows the up the threshold voltage as depicted in Fig. 2b. On the negative side of
spin electrons to propagate freely from the left electrode to the the bias window, a completely opposite pattern is witnessed. Thus,
right electrode, prohibiting the down spin electron movement, both the up and down spin currents offer the rectification behavior
thereby resulting in a perfect spin filtering behavior. in APC. In order to quantify the rectification effect, the rectification
To further understand this behavior, the spin filtration efficiency ratio has been calculated in the APC, by using the following equa-
(h) has been calculated in the PC, using the following equation (3): tion (5):

jIð±VÞj
Ia  Ib RR ¼ (5)
h¼
100% (3) jIðHVÞj
Ia þ Ib
Here, I (þV) and I (-V) correspond to the current in positive and
Here, Ia and Ib correspond to the current due to majority and negative bias voltages, respectively. As shown in Fig. 5a, the recti-
minority spins, respectively. In the present work, the majority and fication ratio increases with the bias voltage and reaches a

Fig. 1. A schematic device model of trans-polyacetylene sandwiched between two H-passivated ZGNR electrodes. (Here, the encircled section corresponds to the site for hy-
bridization defect (Model IIA), and hybridization as well as torsion defects (Model IIB).).

3
K. Gaurav, B. SanthiBhushan, G. Gutierrez et al. Journal of Science: Advanced Materials and Devices 7 (2022) 100459

Fig. 2. Transmission Spectrum (at zero bias) in the (a) PC and (b) APC of the modeled device.

Table 1 in the area enclosed can be seen from ±0.3 V. In the positive bias
Spin-transport properties in terms of T(EF)Max, quantum conductance (G), and side, the area enclosed by down spin component is significantly
transmission eigenvalues for both up and down spin channels in the PC and APC.
higher than the up spin component, whereas the converse is true in
Configuration T (EF)Max G (mS) Eigenvalues the negative bias side. Furthermore, NDR behavior is observed on
PC-Up spin 8.78
101 6.80
101 8.78
101 the positive bias side (see Fig. 3b) for the down spin current, in the
PC-Down spin 8.28
108 6.42
106 8.28
108 range of [0.4 V, 0.45 V] with a peak to valley ratio of 1.157. Here, the
APC-Up spin 3.74
104 2.90
102 3.74
104 peak current (IP) is 1.954 mA at 0.40 V and valley current (IV) is
APC-Down spin 3.70
104 2.87
102 3.70
104 1.688 mA at 0.45 V. Similar NDR behavior can be seen for the up spin
current on the negative bias side. These bias dependent NDR be-
haviors for up and down spin components suggest their possible
maximum of 416 and 436 for up and down spins, respectively, in application in the field of spin-based oscillators [37].
the APC at 0.5 V. Moreover, the voltage-dependent h of APC oscil- The above discussions reveal that the device displays distinct
lates between 17.45%, 23.63% for bias range 0.2 Ve0.2 V (See spin-dependent IeV characteristics in PC and APC. Therefore, the
supplementary information, Fig. S2). However, beyond ±0.2 V, the h tunnel magnetoresistance (TMR) has been computed by using the
increases gradually and achieves a maximum of almost ±100% at ‘optimistic approach’ [38], as shown in equation (6):
±0.5 V. It is worth mentioning that the down spin current is more
dominant than the up spin current in the positive bias side, hence
the h is negative; whereas the converse is true for the negative bias
IPC  IAPC
TMR ¼
100% (6)
side. Both the rectification and filtering behavior in APC can be IAPC
analyzed by carefully inspecting the plot depicting the area Here, IPC and IAPC indicate the total current (summation of up
enclosed by the transmission coefficient (T(E)) curve for various and down spin components) in PC and APC, respectively. However,
bias voltages. From Fig. 4c, the area enclosed by both the spin the transmission coefficients have been considered for zero-bias
components, is almost zero till ±0.2 V, then a spontaneous increase TMR calculation, using the following equation (7):

Fig. 3. Spin-dependent current as a function of bias potential for the modeled device (L ¼ 24.91 Å) within the bias window of [-0.5 V, 0.5 V] in (a) PC and (b) APC.

4
K. Gaurav, B. SanthiBhushan, G. Gutierrez et al. Journal of Science: Advanced Materials and Devices 7 (2022) 100459

Fig. 4. (a) Spin filtration efficiency (h) in PC, and area enclosed by transmission spectrum T(E) for different bias voltages in (b) PC and (c) APC.

Fig. 5. (a) Rectification ratio in APC and (b) tunnel magnetoresistance (TMR) of the model device as a function of bias voltage.

possibility of modeled device utilization as an organic spin valve.

ðTAPCa þ TAPCb Þ1  ðTPCa þ TPCb Þ1 Beyond ±0.2 V, the TMR decreases slowly as shown in the inset of
TMR ¼
100% (7) Fig. 5b for positive bias region. This can be attributed to the abrupt
ðTPCa þ TPCb Þ1
rise (fall) in the total current in APC (PC), which further reduces the
Here TPCa/b and TAPCa/b, correspond to the transmission peaks TMR. The bias-dependent TMR is symmetric about 0 V, owing to the
at the Fermi level for majority/minority spin component in PC and symmetry in total current for both PC and APC, irrespective of the
APC at zero bias, respectively. The bias-dependent TMR of the de- contributions from different spin-components.
vice having length L ¼ 24.91 Å is plotted in Fig. 5b. Here, the TMR To further explain the high TMR value and perfect filtering at
gradually decreases with the applied bias potential, and the highest zero bias, the maximum transmission coefficient at the Fermi level
value of TMR (1.2
105%) is observed at zero bias, which indicates a (T(EF)Max), quantum conductance (G), and transmission eigenvalues
perfect TMR effect. The TMR value remains significantly large are listed in Table 1. The maximum transmission coefficient at the
( > 104%) under the bias range of [0.2 V, 0.2 V], suggesting the Fermi level (T(EF)Max) has been extracted from the transmission

5
K. Gaurav, B. SanthiBhushan, G. Gutierrez et al. Journal of Science: Advanced Materials and Devices 7 (2022) 100459

spectrum plot shown in Fig. 2. The zero bias quantum conductance Julliere's model [41] (See supplementary information for the detailed
(G) is calculated using the expression 8 given below, explanation and Fig. S3).

3.2. Impact of hybridization and torsion defects

G ¼ G0 TðE; Vb Þ (8)
To address the impact of hybridization as well as torsion defects
2
Here, G0 indicates a quantum conductance unit given by G0 ¼ 2h e . on the device, the altered (defect induced) models are examined for
The transmission eigenvalues are acquired by diagonalizing the their spin-dependent transport properties and associated param-
transmission matrix, which represent the true transmission prob- eters. For further analysis, a defined nomenclature has been used
abilities with a range of 0e1. The magnitude of an eigenvalue and listed in Table 2. Here, Model IIA is designed by introducing
predicts the respective channel's strength, and the number of ei- excess hydrogen passivation of two neighboring carbon atoms of
genvalues provides the number of available channels. It may also Model I at the defect site (as encircled in Fig. 1), which changes the
exceed the value of one, if multiple channels are available at a hybridization of both carbon atoms from sp2 to sp3. Model IIB
specific energy, as it is obtained by adding up the transmission possess same atomic configuration as model IIA, but with a
eigenvalues of all the channels available at that particular energy. different three-dimensional conformation due to torsion at the
For the up spin channel in the PC, the T (EF)Max attains a value of defect site, resulting in a twisted molecular channel. This torsion
0.878, which is relatively large in the context of quantum transport affects the energy minimum of molecule IIB in comparison to that
and suggests quasi-ballistic nature [39]. Thus, from a physical point of molecule IIA [23].
of view, it can be concluded that the incoming wave function from The IeV characteristics of the altered models IIA and IIB in the
the left electrode reaches to the right electrode with minimum PC are shown in Fig. S4(b) and S6(b), respectively (See
scattering. However, for the down spin channel in PC, the T (EF)Max supplementary information, Fig. S4 and S6). Both the models IIA
and corresponding eigenvalue are significantly low in comparison to and IIB show a non-linear curve for the up spin current, while the
the up spin channel, suggesting low and diminished transmission down spin current is completely suppressed within the consid-
strength for the down spin channel. To support the above statement, ered bias range, thus exhibiting a spin filtration behavior. The
the transmission eigenstates at the corresponding eigenvalue have total current through model IIA in PC is about 10 times lower than
been plotted in Fig. 6, at an isovalue of 0.1. The periodic color map has its pristine (Model I) counterpart at 0.5 V, which indicates a
been used for the isosurface plot, where the color of isosurface decline in the current after introducing the hybridization defect.
represents the phase of a wave function, which is periodic by nature. The current through model IIB is lowered by about 43 times in
For up spin channel in the PC, the isosurface plot shows complete comparison to model I, indicating a further decrement in the
delocalization of eigenstates over the central region, indicating current after introducing both hybridization as well as torsion
pronounced transmission between the electrodes at a particular defects. The current through model IIB is about 4 times lower
energy. However, in the spin down channel, the eigenstates are than the model IIA at 0.5 V, which suggests that the geometrical
localized in the left side of the central region, prohibiting the prop- torsion alone resulted in 4 times decrement in the current, owing
agation of electronic states from left to right electrode. Hence, the to the increased carrier scattering in the central region. Similar to
transmission through central region for PC is mostly dominated by model I, model IIA also shows a NDR behavior for the up spin
the up spin channel, which is also in accordance with the magnitude current in the bias window of 0.3 Ve0.35 V with a peak to valley
of the eigenvalue. For both the up and down spin channels in APC, ratio of 1.963. To further justify the spin filtration effect, the h has
the T (EF)Max and eigenvalues are very small. Therefore, the wave been calculated for both the models in the PC, using equations (3)
function from the left electrode decays along the transport (z-axis) and (4). Fig. 7a and d show the variation of h with applied bias
direction before reaching the right electrode, resulting in low voltage for models IIA and IIB, respectively. Here, the value of h
quantum conductance of the device (see Table 1). The same is also remains stable in the range of [98.5, 100] for model IIA and [92.9,
true for the down spin channel in PC. It can be seen from the 99.99] for model IIB. Moreover, the variation in h is in-line with
equations (4) and (7) that the massive difference in T (EF)Max and G at the modest increment of down spin current (PC) for model IIA
zero bias for the PC and APC results in the perfect filtering and high
TMR ratio. Thus, we can conclude from the above analysis that the
Table 2
modeled device projects itself as a potential candidate for the Nomenclature used for device models with defects.
multifunctional spin-based devices, viz. spin filter and dual spin
Name Central Region of the Device
diode in PC and APC, respectively, and also as an organic spin valve.
Furthermore, the effect of barrier thickness on the TMR and h by Model I Pristine Trans-polyacetylene
varying the length of trans-polyacetylene has been investigated. The Model IIA Trans-polyacetylene with hybridization defect
Model IIB Trans-polyacetylene with hybridization and torsion defects
outcomes are similar to that reported elsewhere [40] and follows the

Fig. 6. Transmission eigenstates at an isovalue of 0.1 in PC for (a) up spin and (b) down spin channels.

6
K. Gaurav, B. SanthiBhushan, G. Gutierrez et al. Journal of Science: Advanced Materials and Devices 7 (2022) 100459

Fig. 7. [(a) and (d)] Spin filtration efficiency (h) in PC, [(b) and (e)] rectification ratio in APC, and [(c) and (f)] tunnel magnetoresistance (TMR) for Model IIA and IIB as a function of
bias voltage, respectively. [(a), (b) and (c)] and [(d), (e) and (f)] corresponds to Model IIA and IIB, respectively.

and IIB; as it can be seen from the equation (3) that a rise in the rectification ratio shows that the up spin component of models IIA
down spin current reduces the h value. This can be better visu- and IIB shows about 12 times decrement and about 3 times
alized by plotting the area enclosed by the transmission coeffi- increment w.r.t its pristine counterpart (model I), respectively;
cient (T(E)) curve for the applied bias potentials. As seen from whereas the down spin component of models IIA and IIB shows an
Fig. S5(a) (See supplementary information, Fig. S5), the area increment about 3 times and 26 times w.r.t model I, respectively.
enclosed by the down spin component increases in the positive These variations are very well comprehended by the plot showing
bias side, leading to a decline in h for model IIA. Likewise, area enclosed by the different spin components in T(E) (See
comment can also be made on the trend followed by h of model supplementary information, Fig. S5(b) and S7(b).
IIB from Fig. S7(a) (See supplementary information, Fig. S7). Similar to model I, the altered models (IIA and IIB) also exhibit a
In APC, the altered models exhibit a spin rectification behavior different spin-dependent IeV characteristics for PC and APC.
for both the spin components (See supplementary information, Therefore, the TMR has been calculated for both the models using
Fig. S4(c) and S6(c)). Model IIA shows a spin rectification equations (6) and (7). The bias-dependent TMR of model IIA and IIB
behavior for both the up and down spin components on the posi- are shown in Fig. 7c and f, respectively. Here, the peak value of TMR
tive bias side. However, model IIB shows a dual spin rectifying effect at zero bias is 1.59
105% for model IIA and 9.76
104% for model
with the up spin current inhibited completely in the positive bias IIB. The computed TMR value of model IIA at zero bias is about 1.3
side and the down spin current raising beyond 0.15 V; whereas the times higher than model I; whereas, for model IIB at zero bias is
opposite phenomenon is true for the negative bias side. The total about 1.2 times lower than model I. These variation in the zero bias
current through model IIA in APC is about 4 times lower than its TMR can be attributed to the presence of hybridization and torsion
pristine (Model I) counterpart at 0.5 V, indicating a decline in the defects, which have either diminished or amplified T (EF)Max in the
current on incorporation of hybridization defect. The current PC and APC (See supplementary information, Table. T1). The pre-
through model IIB is about 17 times lower than model I, indicating a sent analysis suggests that the incorporation of hybridization and
further decline in the current on incorporation of both hybridiza- torsion defects decreases the total current and varies the h, recti-
tion and torsion defects. The current through model IIB is about 5 fication ratio, and TMR value.
times lower than model IIA at 0.5 V, which suggests that the Finally, to compare the performance of our modeled device with
geometrical torsion alone resulted in 5 times decrement of current. previously reported spin-based devices from literature, the key
Furthermore, the rectification ratio has been computed for both the figure of merits such as the maximum value of spin filtration effi-
models in the APC using equation (5). Fig. 7b and e show the ciency (hMax), rectification ratio (RRMax), and tunnel magnetore-
variation of rectification ratio with applied potentials for model IIA sistance (TMRMax) have been listed in Table 3.
and IIB, respectively. The peak rectification ratio for model IIA
within the bias window is 35.32 (at 0.3 V) and 7.2 k (at 0.4 V) for up 3.3. Spin seebeck effect
and down spin components, respectively. Meanwhile, model IIB has
the peak rectification ratio of 1.2 k (at 0.5 V) and 11.4 k (at 0.45 V) Furthermore, the impact of temperature gradient on the spin-
for up and down spin components, respectively. The trend of peak dependent current in PC for model I (pristine) have been

7
K. Gaurav, B. SanthiBhushan, G. Gutierrez et al. Journal of Science: Advanced Materials and Devices 7 (2022) 100459

Table 3
Comparison of hMax, RRMax, and TMRMax of the proposed models with various previous literature.

S No. Spacer material hMax RRMax TMRMax

1. MgO layer [42] e e 1.14
1043%

2. Carbon atomic chain [19] z100% e 1.4
105% to 2.4
106%
3. CoFeMnSi semiconductor [43] * 110 2
103%
4. Oligoporphyrin molecule [44] 99% e 4.1
104%
5. CrI3 layer [45] * e 1.9
104%
6. Functionalized graphene sheet [46] z100% e 344
103%
7. Trans-polyacetylene (Present work)
Model I z100% 436 1.2
105%
Model IIA 100% 7.2 k 1.59
105%
Model IIB z100% 11.4 k 9.76
104%

Dash () and Star (*) correspond to unreported value and qualitatively good (no numerical value available), respectively.

examined. The temperature gradient (DT) is defined as, DT ¼ TR - Fig. 2a of the transmission spectrum plot in the PC at zero bias
TL. Here, TL is the cold left electrode (source) and TR is the hot voltage.
right electrode (drain). Fig. 8a illustrates the computed spin- Furthermore, the spin filtration efficiency (h) in the PC has been
dependent current as a function of TL for different DT, and computed using equations (3) and (4). The h plot w.r.t TL for different
Fig. 8b illustrates the same as a function of DT for different TL DT (20 K, 40 K, and 60 K) is shown in Fig. 9a, where for DT ¼ 20 K, 40 K,
values. From Fig. 8a, the up spin current is observed to be and 60 K, the h maintains a value of almost 100% till 300 K, 450 K, and
negative, while the down spin current is positive. This particular 400 K, respectively, after which it gradually decreases. These varia-
behavior of current flow in the modeled device indicates the spin tions are in line with the rise of down spin current (as shown in Fig. 8a)
Seebeck effect [47]. The up spin current initially increases and beyond a certain threshold temperature. Moreover, the h plot with
then saturates for the TL above 500 K, but the down spin current respect to DT for different TL (250 K, 300 K, 350 K, and 400 K) is shown
is almost zero till about 300 K. In addition, with an increase in in Fig. 9b. Here, for all the TL values the h decreases with increasing DT,
DT (20 K, 40 K, and 60 K), the thermal currents also increases and the steepness (rate) of decrement is proportional to the TL. From
with the TL. Fig. 8b shows the variation in the spin-polarized the above results, it can be concluded that the display of temperature
current with DT, for different TL (250 K, 300 K, 350 K, and gradient-dependent spin Seebeck effect and high spin filtration effi-
400 K). Here, both the up and down spin current flows in the ciency makes this model a promising candidate in the field of spin
opposite directions, which further confirms the spin Seebeck caloritronics. Moreover, the combined benefits of spintronics and
effect. The up spin current increases almost linearly in negative thermoelectrics may allow its utilization in the fields of energy con-
direction, whereas the down spin current increases after version and information science [28].
DT ¼ 100 K. Moreover, both the spin components increases with To summarize, the comparison of the present model with other
the TL. In both the cases (as shown in Fig. 8), the magnitude of up competing models for their potential applications is given in
spin current is higher than the down spin current when the DT Table .4. The comparison shows that the present device is superior
or TL is fixed. This can be attributed to a large number of states to its other counterparts as a multifunctional spintronic device and
available for the conduction of up spin component in compari- is capable of serving in various applications such as spin valve, spin
son to the down spin in the vicinity of Fermi level, as shown in filter, spin diode, spin based oscillator, etc.

Fig. 8. Thermal spin-dependent currents (a) as a function of TL at different DT and (b) as a function of DT at different TL in PC.

8
K. Gaurav, B. SanthiBhushan, G. Gutierrez et al. Journal of Science: Advanced Materials and Devices 7 (2022) 100459

Fig. 9. Spin filtration efficiency (h) (a) as a function of TL at different DT and (b) as a function of DT at different TL in the PC.

Table 4
Provisional comparison of the present model with various other competing models for multifunctionality.

Spacer material Spin Valve Spin Filter Spin Diode NDR Spin Seebeck Effect

Trans- polyacetylene (Present work) ✓ ✓ ✓ ✓ ✓

PTP molecule chain [48] e ✓ ✓ e e
NTCDI [49] ✓ ✓ ✓ ✓ e
TiO2 [40] ✓ ✓ ✓ e e
CrI3 layer [45] ✓ ✓ e e e
YN2 monolayer [50] e ✓ ✓ e ✓
Oligoporphyrin molecule [44] ✓ ✓ e ✓ e
Carbon atomic chain [19] ✓ ✓ e e e
MgO layer [42] ✓ e e e e

4. Conclusion Acknowledgments

The present article discusses the spin-dependent transport The authors are thankful to the ABV-Indian Institute of Infor-
phenomenon through a trans-polyacetylene channel sandwiched mation Technology and Management, Gwalior (India) for providing
between two semi-infinite H-passivated ZGNR electrodes. The the computational facilities to accomplish this research work. K.G.
proposed model exhibits a perfect spin filtering effect in the is thankful to the Department of Higher Education, Ministry of
parallel configuration, dual-spin diode effect, dual-spin filtering Education (MoE), India for facilitating the doctoral fellowship.
effect, and NDR behavior in the antiparallel configuration, along
with a large TMR value. The aforementioned peculiar effects are
explained with the help of various metrics, such as the area Appendix A. Supplementary data
enclosed by the transmission spectrum over the bias potentials,
eigenvalues, eigenstates, and quantum conductance. Further- Supplementary data to this article can be found online at
more, the study shows that the spin-based properties are highly https://doi.org/10.1016/j.jsamd.2022.100459.
susceptible to the hybridization defect (sp2 to sp3 hybridized
carbon atoms) and torsion defect in the trans-polyacetylene.
Moreover, the spin-dependent current under the influence of References
temperature gradient has also been analyzed for the pristine de-

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