Investigating the Effects of Hydrostatic Pressure on the Physical Properties of Cubic Sr3BCl3 (B = As, Sb) for Improved Optoelectronic Applications: A DFT Study

Heliyon, Год журнала: 2024, Номер 10(16), С. e35855 - e35855

Опубликована: Авг. 1, 2024

This article explores changes in the structural, electronic, elastic, and optical properties of novel cubic Sr

Язык: Английский

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First-principles investigation of pressure-modulated structural, electronic, mechanical, and optical characteristics of Sr3PX3 (X = Cl, Br) for enhanced optoelectronic application

Optical and Quantum Electronics, Год журнала: 2024, Номер 56(9)

Опубликована: Сен. 3, 2024

Язык: Английский

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Investigation of the physical properties and pressure-induced band gap tuning of Sr3ZBr3 (Z = As, Sb) for optoelectronic and thermoelectric applications: A DFT - GGA and mBJ studies

Results in Engineering, Год журнала: 2024, Номер 24, С. 103340 - 103340

Опубликована: Ноя. 6, 2024

Язык: Английский

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Unveiling the essential physical properties of indium-based thermodynamically stable delafossites XInO2 (X = Na, K) as an energy harvesting material: a systematic first-principles study

Chemical Papers, Год журнала: 2025, Номер unknown

Опубликована: Фев. 7, 2025

Язык: Английский

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Tuning band gap and enhancing optoelectronic performance of Fr-based perovskite FrBF3 (B = Ge, Sn) under pressure

Optical and Quantum Electronics, Год журнала: 2025, Номер 57(3)

Опубликована: Фев. 18, 2025

Язык: Английский

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Newly predicted halide perovskites Mg₃AB₃ (A = N, Bi; B = F, Br, I) for next-generation photovoltaic applications: a first-principles study

RSC Advances, Год журнала: 2025, Номер 15(8), С. 5766 - 5780

Опубликована: Янв. 1, 2025

The research examines the exceptional physical characteristics of Mg3AB3 (A = N, Bi; B F, Br, I) perovskite compounds through density functional theory to assess their feasibility for photovoltaic applications. Mechanical characterization further supports stability where out all compounds, Mg3BiI3 demonstrates high ductility, while Mg3NF3 and Mg3BiBr3 possess a brittle nature. calculated elastic constants anisotropy factors also substantiate mechanical stability, there is an observed declining trend in Debye temperature with increase atomic number. From electronic point view, can be considered as wide-bandgap insulator bandgap 6.789 eV, whereas classified semiconductors suitable applications bandgaps 1.626 eV 0.867 respectively. optical such materials are excellent pronounced by absorption coefficients, low reflectivity, good dielectrics, which very important collection solar energy. Among them, light coefficient, moderate electrical conductivity, indicating that they quite applying photoelectric conversion cells. In addition, thermal analysis shows heat sink material, favorable barrier coating materials. Due reflectance both could regarded most appropriate creation next generation converters.

Язык: Английский

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Tuning band gap and improving optoelectronic properties of lead-free halide perovskites FrMI3 (M= Ge, Sn) under hydrostatic pressure

Solid State Communications, Год журнала: 2024, Номер 396, С. 115759 - 115759

Опубликована: Ноя. 15, 2024

Язык: Английский

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First principles investigations of Lithium based hydrides LiXH 3(X=Al, Ga, In) for hydrogen storage applications

International Journal of Hydrogen Energy, Год журнала: 2024, Номер 98, С. 25 - 34

Опубликована: Дек. 6, 2024

Язык: Английский

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Novel TlGeX (X=Cl,Br) Double Perovskites for Solar Cell, Optoelectronic, and Thermoelectric Applications: A DFT Investigation

Chemical Physics Impact, Год журнала: 2024, Номер unknown, С. 100749 - 100749

Опубликована: Сен. 1, 2024

Язык: Английский

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A comprehensive analysis of the structural, phonon, electronic, mechanical, optical, and thermophysical properties of cubic Ca3SbX3 (X = Cl, Br): DFT - GGA and mBJ studies

Materials Science in Semiconductor Processing, Год журнала: 2024, Номер 187, С. 109133 - 109133

Опубликована: Ноя. 20, 2024

Язык: Английский

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