Manaswita Kar

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James Elkins

School of the Art Institute of Chicago

Armando Marques-Guedes

UNL - New University of Lisbon

Prof. Dr. Raffaele Pisano, HDR (Habil.)

Université des Sciences et Technologies de Lille (Lille-1)

Abhas Mitra

Homi Bhabha National Institute (HBNI, BARC, MUMBAI)

Timothy McKay

University of Michigan

Kiran Dasari

University of Illinois at Urbana-Champaign

Jonathan D Maltz

Stanford University

Mayank Vahia

Tata Institute of Fundamental Research

Sergey A Khaibrakhmanov

Saint-Petersburg State University

Nikos Mantzakouras

National & Kapodistrian University of Athens

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Papers by Manaswita Kar

Electronic and optical properties of SrTiO3 perovskite using semi-local and hybrid first principles density functional theory

arXiv (Cornell University), Dec 21, 2021

We study the crystal structures, electronic and optical properties of SrTiO3 perovskite in 3 phas... more We study the crystal structures, electronic and optical properties of SrTiO3 perovskite in 3 phases; namely cubic, orthorhombic, and tetragonal using first principles Density Functional Theory (DFT) calculations. We used the Generalised Gradient Approximation (GGA) within the DFT formalism to optimise the crystal structures of SrTiO3 in the 3 phases and employed the hybrid functional Heyd Scuserof Ernzerhof (HSE) to predict the energy band gap of these structures. From our calculations, we predicted the ground state lattice constant of 3.96 angstroms for the cubic phase; close to the experimental lattice constant of 3.92 angstrom and energy band gap of 3.3 eV for cubic SrTiO3 close to it's experimental band gap of 3.25 eV. We further employed the HSE formalism to predict the band gaps in the orthorhombic and tetragonal phases; however there has been no experimental literature to compare the same with.

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Effect of inorganic cation mixing on hybrid halide perovskites using density functional theory for application in single and multi junction photovoltaics

arXiv (Cornell University), Oct 18, 2021

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First principles calculation on potential additives in Li-ion batteries to prevent thermal runaway

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Nitrogen Doping-Induced Structural Distortion in LaMnO<sub>3</sub> Enhances Oxygen Reduction and Oxygen Evolution Reactions

ACS energy letters, Jun 25, 2024

Electronic and optical properties of SrTiO3 perovskite using semi-local and hybrid first principles density functional theory

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Computational high throughput screening of inorganic cation based halide perovskites for perovskite only tandem solar cells

We search for homovalent alternatives for A, B, and X-ions in ABX3 type inorganic halide perovski... more We search for homovalent alternatives for A, B, and X-ions in ABX3 type inorganic halide perovskites suitable for tandem solar cell applications. We replace the conventional A-site organic cation CH3NH3, by 3 inorganic cations, Cs, K, and Rb, and the B site consists of metals; Cd, Hg, Ge, Pb, and Sn This work is built on our previous high throughput screening of hybrid perovskite materials (Kar et al 2018 J. Chem. Phys. 149, 214701). By performing a systematic screening study using Density Functional Theory (DFT) methods, we found 11 suitable candidates; 2 Cs-based, 3 K-based and 6 Rb-based that are suitable for tandem solar cell applications.

Effect of inorganic cation mixing on hybrid halide perovskites using density functional theory for application in single and multi junction photovoltaics

This work is aimed to study mixed-cation halide perovskites of the form AA’BX3 (A = methylammoniu... more This work is aimed to study mixed-cation halide perovskites of the form AA’BX3 (A = methylammonium CH3NH3; A’ = K, Rb, or Cs; B = Pb, Sn, or Ge; X = Cl, Br, or I), using first principles Density Functional Theory (DFT) formalism in order to find their potential applications in perovskite based photovoltaics. This is an addition to the two previous studies performed by the author [1-2] on high-throughput screening of hybrid halide and inorganic halide perovskites. This work involves mixing certain amounts of the inorganic cation to the organic site and study the electronic structure of the resultant. 63 perovskites have been simulated in their calculated stable phases and their band gaps have been predicted. From the calculated band gaps, 37 perovskites are predicted to be suitable for single junction as well as multi junction solar cell application, 7 are not suitable for either single or multi junction solar cells, and the rest 21 are suitable for multi junction but not for single ...

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Electronic and optical properties of SrTiO3 perovskite using semi-local and hybrid first principles density functional theory

arXiv (Cornell University), Dec 21, 2021

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Effect of inorganic cation mixing on hybrid halide perovskites using density functional theory for application in single and multi junction photovoltaics

arXiv (Cornell University), Oct 18, 2021

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First principles calculation on potential additives in Li-ion batteries to prevent thermal runaway

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Nitrogen Doping-Induced Structural Distortion in LaMnO<sub>3</sub> Enhances Oxygen Reduction and Oxygen Evolution Reactions

ACS energy letters, Jun 25, 2024

Electronic and optical properties of SrTiO3 perovskite using semi-local and hybrid first principles density functional theory