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A Systematic First-Principles Investigation of Structural, Electronic, Magnetic, and Thermoelectric Properties of Thorium Monopnictides ThPn (Pn = N, P, As): A Comparative Analysis of Theoretical Predictions of LDA, PBEsol, PBE-GGA, WC-GGA, and LDA + U Methods

International journal of thermophysics, 2019, Vol.40 (12), p.1-21, Article 104

2019

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DFT characterization of cadmium doped zinc oxide for photovoltaic and solar cell applications

Solar energy materials and solar cells, 2014-11, Vol.130, p.6-14

2014

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Two dimensional graphitic carbon nitride Nanosheets as prospective material for photocatalytic degradation of nitrogen oxides

Diamond and related materials, 2021-12, Vol.120, p.108650, Article 108650

2021

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A density functional study of structural, electronic and optical properties of titanium dioxide: Characterization of rutile, anatase and brookite polymorphs

Materials science in semiconductor processing, 2015-03, Vol.31, p.405-414

2015

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Engineering of highly mismatched alloy with semiconductor and semi-metallic substituent's for photovoltaic applications

Current Applied Physics, 2017, 17(2), , pp.162-168

2017

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First-principles prediction of the ground-state crystal structure of double-perovskite halides Cs2AgCrX6 (X = Cl, Br, and I)

The Journal of physics and chemistry of solids, 2022-01, Vol.160, p.110302, Article 110302

2022

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High-yield synthesis of silver nanowires for transparent conducting PET films

Beilstein journal of nanotechnology, 2021-07, Vol.12 (1), p.624-632

2021

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Hybrid functional calculations of potential hydrogen storage material: Complex dimagnesium iron hydride

International journal of hydrogen energy, 2014-06, Vol.39 (18), p.9709-9717

2014

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Design and characterization of novel polymorphs of single-layered tin-sulfide for direction-dependent thermoelectric applications using first-principles approaches

Physical chemistry chemical physics : PCCP, 2019-02, Vol.21 (8), p.4624-4632

2019

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First-principles investigations of Na2CuMCl6 (M = Bi, Sb) double perovskite semiconductors: Materials for green technology

Materials science in semiconductor processing, 2022-11, Vol.150, p.106947, Article 106947

2022

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The first-principle study of mechanical, optical and thermoelectric properties of SnZrO3 and SnHfO3 for renewable energy applications

Solid state communications, 2019-04, Vol.292, p.17-23

2019

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Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III-V arsenides

Semiconductor science and technology, 2013-10, Vol.28 (10), p.105015

2013

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Investigation of structural, electronic and optical properties of potassium and lithium based ternary Selenoindate: Using first principles approach

Journal of solid state chemistry, 2021-01, Vol.293, p.121778, Article 121778

2021

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Study of new lead-free double perovskites halides Tl2TiX6 (X = Cl, Br, I) for solar cells and renewable energy devices

Journal of solid state chemistry, 2022-04, Vol.308, p.122887, Article 122887

2022

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Study of wurtzite and zincblende GaN/InN based solar cells alloys: First-principles investigation within the improved modified Becke–Johnson potential

Solar energy, 2014-09, Vol.107, p.543-552

2014

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First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)

Materials chemistry and physics, 2021-01, Vol.258, p.123945, Article 123945

2021

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Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory

Materials for renewable and sustainable energy, 2020-09, Vol.9 (3), p.1-9, Article 15

2020

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Mutual alloying of XAs (X=Ga, In, Al) materials: Tuning the optoelectronic and thermodynamic properties for solar energy applications

Solar energy, 2014-02, Vol.100, p.1-8

2014

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Density functional theory study of mixed halide influence on structures and optoelectronic attributes of CsPb(I/Br) 3

Applied optics (2004), 2020-04, Vol.59 (12), p.3751-3759

2020

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Theoretical study of electronic, magnetic, optical and thermoelectric properties of XMnO2 (X=Au, Ag, Cu) oxides by DFT

Journal of solid state chemistry, 2022-10, Vol.314, p.123432, Article 123432

2022

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Electronic phase transition in CrN thin films grown by reactive RF magnetron sputtering

Ceramics international, 2022-06, Vol.48 (12), p.17352-17358

2022

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Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations

Materials science in semiconductor processing, 2021-06, Vol.128, p.105766, Article 105766

2021

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Exploring novel phase of tin sulfide for photon/energy harvesting materials

Solar energy, 2018-07, Vol.169, p.648-657

2018

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GGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO

Journal of magnetism and magnetic materials, 2014-08, Vol.362, p.104-109

2014

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A computational approach to study the optoelectronic properties of F-BODIPY derivatives at the bulk level for photovoltaic applications

Materials research express, 2020-01, Vol.6 (12), p.125110

2020

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A Systematic First-Principles Investigation of Structural, Electronic, Magnetic, and Thermoelectric Properties of Thorium Monopnictides ThPn (Pn = N, P, As): A Comparative Analysis of Theoretical Predictions of LDA, PBEsol, PBE-GGA, WC-GGA, and LDA + U Methods

DFT characterization of cadmium doped zinc oxide for photovoltaic and solar cell applications

Two dimensional graphitic carbon nitride Nanosheets as prospective material for photocatalytic degradation of nitrogen oxides

A density functional study of structural, electronic and optical properties of titanium dioxide: Characterization of rutile, anatase and brookite polymorphs

Engineering of highly mismatched alloy with semiconductor and semi-metallic substituent's for photovoltaic applications

First-principles prediction of the ground-state crystal structure of double-perovskite halides Cs2AgCrX6 (X = Cl, Br, and I)

High-yield synthesis of silver nanowires for transparent conducting PET films

Hybrid functional calculations of potential hydrogen storage material: Complex dimagnesium iron hydride

Design and characterization of novel polymorphs of single-layered tin-sulfide for direction-dependent thermoelectric applications using first-principles approaches

First-principles investigations of Na2CuMCl6 (M = Bi, Sb) double perovskite semiconductors: Materials for green technology

The first-principle study of mechanical, optical and thermoelectric properties of SnZrO3 and SnHfO3 for renewable energy applications

Non-local exchange correlation functionals impact on the structural, electronic and optical properties of III-V arsenides

Investigation of structural, electronic and optical properties of potassium and lithium based ternary Selenoindate: Using first principles approach

Study of new lead-free double perovskites halides Tl2TiX6 (X = Cl, Br, I) for solar cells and renewable energy devices

Study of wurtzite and zincblende GaN/InN based solar cells alloys: First-principles investigation within the improved modified Becke–Johnson potential

First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)

Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory

Mutual alloying of XAs (X=Ga, In, Al) materials: Tuning the optoelectronic and thermodynamic properties for solar energy applications

Density functional theory study of mixed halide influence on structures and optoelectronic attributes of CsPb(I/Br) 3

Theoretical study of electronic, magnetic, optical and thermoelectric properties of XMnO2 (X=Au, Ag, Cu) oxides by DFT

Electronic phase transition in CrN thin films grown by reactive RF magnetron sputtering

Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations

Exploring novel phase of tin sulfide for photon/energy harvesting materials

GGA+U investigations of impurity d-electrons effects on the electronic and magnetic properties of ZnO

A computational approach to study the optoelectronic properties of F-BODIPY derivatives at the bulk level for photovoltaic applications

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