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    Topic: First Principle Calculation For 2-D Materials: Borophene

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    Neil Sharma
    This document summarizes a student's final presentation on first principle calculations for 2D borophene materials. The student analyzed two structures of borophene - an orthorhombic β12 structure and a tetragonal δ6 structure - using density functional theory. Theoretical values were calculated for lattice parameters, formation energy, density, band gap, and energy per atom for each structure. Self-consistent field calculations were performed to analyze structural stability and electronic properties, including band diagrams and density of states plots. Potential applications in determining borophene's thermal conductivity were discussed. Limitations included a lack of error-reducing functions, neglect of defects and vacancies, isolation assumptions, exclusion of many-body effects, and

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    Topic: First Principle Calculation For 2-D Materials: Borophene

    Uploaded by

    Neil Sharma
    32 views20 pages
    This document summarizes a student's final presentation on first principle calculations for 2D borophene materials. The student analyzed two structures of borophene - an orthorhombic β12 structure and a tetragonal δ6 structure - using density functional theory. Theoretical values were calculated for lattice parameters, formation energy, density, band gap, and energy per atom for each structure. Self-consistent field calculations were performed to analyze structural stability and electronic properties, including band diagrams and density of states plots. Potential applications in determining borophene's thermal conductivity were discussed. Limitations included a lack of error-reducing functions, neglect of defects and vacancies, isolation assumptions, exclusion of many-body effects, and

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    2-d materials

    Original Title

    FINAL PRESENTATION

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    This document summarizes a student's final presentation on first principle calculations for 2D borophene materials. The student analyzed two structures of borophene - an orthorhombic β12 structure and a tetragonal δ6 structure - using density functional theory. Theoretical values were calculated for lattice parameters, formation energy, density, band gap, and energy per atom for each structure. Self-consistent field calculations were performed to analyze structural stability and electronic properties, including band diagrams and density of states plots. Potential applications in determining borophene's thermal conductivity were discussed. Limitations included a lack of error-reducing functions, neglect of defects and vacancies, isolation assumptions, exclusion of many-body effects, and

    Copyright:

    © All Rights Reserved
    Download as PPTX, PDF, TXT or read online from Scribd
    Download as pptx, pdf, or txt
    32 views20 pages

    Topic: First Principle Calculation For 2-D Materials: Borophene

    Uploaded by

    Neil Sharma
    This document summarizes a student's final presentation on first principle calculations for 2D borophene materials. The student analyzed two structures of borophene - an orthorhombic β12 structure and a tetragonal δ6 structure - using density functional theory. Theoretical values were calculated for lattice parameters, formation energy, density, band gap, and energy per atom for each structure. Self-consistent field calculations were performed to analyze structural stability and electronic properties, including band diagrams and density of states plots. Potential applications in determining borophene's thermal conductivity were discussed. Limitations included a lack of error-reducing functions, neglect of defects and vacancies, isolation assumptions, exclusion of many-body effects, and

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    © All Rights Reserved
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    of 20

    FINAL

    PRESENTATION
    TOPIC: FIRST PRINCIPLE CALCULATION FOR 2-D MATERIALS:
    BOROPHENE

    Name: NEIL SHARMA CHEM-F376: DESIGN ORIENTED PROJECT


    ID: 2018B2A80677G

    Under the supervision of

    Dr. K.P. JAYADEVAN


    (Assistant Professor, Department of Chemistry)
    BITS-PILANI K.K BIRLA GOA CAMPUS
    TOPICS COVERED IN THE MIDSEM REPORT:
    1.) FUNCTIONS AND PARAMETERS
    2.) PSEUDOPOTENTIAL
    3.) DENSITY FUNCTIONAL THEORY
    4.) KOHN-SHAM EQUATION
    5.) SCF AND PLANE WAVES BASIS
    6.) K-PONTS AND B-Z SAMPLING
    7.) PROJECTOR AUGMENTED WAVE (PAW) METHOD
    SUMMARY OF CALCULATIONS:
    (1) Born-Oppenheimer approximation

    (2) Apply density-functional theory (DFT) to calculate the electronic structure


    a.) Approximation for the exchange-correlation energy-functional (LDA, GGA)
    b.) Approximate treatment of spin effects (LSDA)

    (3) Construct pseudopotentials: get rid of core electrons


    a.) Frozen-core approximation
    b.) Non-linear core-valence exchange-correlation
    c.) Transferability of the pseudopotential

    (4) Specify atomic geometry, e.g. slab and periodically repeated supercells
    Convergence with cell size (cluster size)

    (5) Plane-wave basis-set: unbiased


    a.) No basis-set corrections to the forces, switch between real space and reciprocal space via FFT
    b.) Convergence of total-energy differences with kinetic-energy cut-off

    (6) Brillouin-zone integrals approximated by sums over special k-points:


    Check the convergence with number of k-points and Fermi-surface smearing (different for semiconductors/insulators
    and metals!)
    RESULTS FROM MID-SEMESTER PART
    POST MIDSEM TABLE OF CONTENTS
    1.) ABOUT BOROPHENE:
     Properties
     Analysis

    2.) COMPUTATIONAL DETAILS: Types of structures to be analyzed

    3.) THEORITICAL VALUES: Energy, band gap, density and lattice parameters.

    4.) INPUT FILES FOR SCF CALCULATIONS: Compare and contrast

    5.) OUTPUT FILES FOR SCF CALCULATIONS: Compare and contrast

    6.) RESULTS AND ANALYSIS:


     SCF convergence
     Band diagrams
     DoS (Density of States)

    7.) APPLICATIONS

    8.) LIMITATIONS
    BOROPHENE:
    (1) Borophene is a single layer structure of Boron atom which exists in many different allotropic forms and phases.

    (2) PROPERTIES
    a.) MECHANICAL PROPERTIES
    b.) THERMAL CONDUCTIVITY
    c.) ELECTRONIC AND OPTICAL PROPERTIES

    (3) Analysis: V-shaped dependence on boron vacancy concentrations found for total energy, electronic density of states at
    the Fermi level, electron-phonon coupling (EPC) parameter.
    COMPUTATIONAL ANALYSIS:
    We will be analyzing 2 different types of cells of borophene:

    (1) ẞ12 OR THE ORTHORHOMBIC STRUCTURE.


    (2) ẟ6 OR THE TETRAGONAL PRIMITIVE STRUCTURE.
    (3) Both structures form a rectangular lattice.
    (4) ẞ12 (Space group 47-Pmmm): Contains five atoms per unit cell.
    (5) ẟ6 (Space group 59-Pmnm): Contains two atoms per unit cell.
    (6) We use the DFT within the LDA (Local Density Approximation).
    THEROETICAL VALUES
    THEORITICAL VALUES FOR ẞ12 (ORTHORHOMBIC
    STRUCTURE):
     Lattice parameters:
    a = 5.043 Å
    b = 5.612 Å
    c = 6.915 Å THEORITICAL VALUES FOR ẟ6 (TETRAGONAL
    alpha = beta = gamma = 90o STRUCTURE):
     Formation energy = 0.027 eV
     Density = 2.57 g/cc  Lattice parameters
     Ground state energy = -186.2547 Ry a = 8.866 Å
     Band Gap = 1.535 eV b = 8.866 Å
     Energy per atom = -6.6520 Ry (No. of atoms = 28) c = 4.926 Å
    alpha = beta = gamma = 90o
     Formation energy = 0.098 eV
     Density = 2.32 g/cc
     Ground state energy = -329.052 Ry
     Band Gap = Close to zero (acts as a metal)
     Energy per atom = -6.581 Ry (No. of atoms = 50)
    SCF CALCULATIONS (INPUT)
    SCF CALCULATIONS (OUTPUT)
    SCF CALCULATIONS: ORTHORHOMBIC
    SCF CALCULATIONS: TERTRAGONAL
    BAND DIAGRAM: ORTHORHOMBIC
    BAND DIAGRAM: TETRAGONAL
    DOS: ORTHORHOMBIC
    DOS: TETRAGONAL
    RESULTS:
    APPLICATIONS
    To find lattice thermal conductivity of Borophene from first principle calculations:

     The phonon transport properties of borophene have been


    investigated through solving the Boltzmann transport
    equation based on the first-principle calculations (electron-
    phonon interaction).
     At room temperature, the lattice thermal conductivity of
    borophene is predicted to be 14.34W/mK (error is about
    3%) which is significantly reduced as compared to that of
    suspended graphene (about 3500W/mK).
     The contributions from different phonon modes to the
    thermal transport are extracted, and some high frequency
    phonon modes unexpectedly contribute to over 70% of the
    total thermal conductivity of borophene at room
    temperature.
    LIMITATIONS
    LIMITATIONS:
    1.) FUNCTIONS TO REDUCE ERROR: No function hasn’t been added to reduce the errors in the
    calculations done.
     
    2.) DEFECTS AND VACANCIES: Defects and Vacancies are going to be there when experiments are
    conducted, due to these the values can go off.
     
    3.) Although borophene is synthesized on metal surfaces like silver, it is not isolated from
    that. So, most of the properties that we calculate, take an assumption of isolation
     
    4.) The role of many body affects the calculation of various properties because it is linked to the
    electron-phonon interaction.
     
    5.) For 2-D materials like borophene, temperature plays a huge role in determining change in physical
    properties, which can’t be studied using Burai.
    THANK YOU!

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