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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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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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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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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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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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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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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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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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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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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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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

2020

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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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Exploring electronic, structural, magnetic and thermoelectric properties of novel Ba2EuMoO6 double perovskite

Materials science in semiconductor processing, 2022-01, Vol.137, p.106218, Article 106218

2022

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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 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

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

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

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

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

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

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

Enhanced mechanism of thermoelectric performance of Bi2Se3 using density functional theory

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

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

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

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

Exploring electronic, structural, magnetic and thermoelectric properties of novel Ba2EuMoO6 double perovskite

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

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