A DFT investigation of lead-free TlSnX₃ (X = Cl, Br, or I) perovskites for potential applications in solar cells and thermoelectric devices

RSC Advances, Год журнала: 2023, Номер 13(48), С. 33875 - 33886

Опубликована: Янв. 1, 2023

In the present study, Density Functional Theory (DFT) was employed to computationally investigate potential application of newly developed lead-free perovskites with formula TlSnX

Язык: Английский

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Effect of bandgap tunability on the physical attributes of potassium-based K2CuBiX6 (X = I, Br, Cl) double perovskites for green technologies

Inorganic Chemistry Communications, Год журнала: 2024, Номер 162, С. 112206 - 112206

Опубликована: Фев. 14, 2024

Язык: Английский

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Theoretical investigation of Rb2AuBiX6 (X=Br, cl, F) double perovskite for thermoelectric and optoelectronic applications

Journal of Physics and Chemistry of Solids, Год журнала: 2024, Номер 188, С. 111890 - 111890

Опубликована: Янв. 18, 2024

Язык: Английский

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Evaluation of Physical Properties of A2ScCuCl6 (A = K, Rb, and Cs) Double Perovskites via DFT Framework

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2024, Номер 34(8), С. 3560 - 3575

Опубликована: Март 12, 2024

Язык: Английский

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Unveiling the Structural, Electronic, Optical, Mechanical, and Photovoltaic Properties of Lead-Free Inorganic New Ba₃MBr₃ (M = As, N, P, and Sb) Perovskites

Energy & Fuels, Год журнала: 2024, Номер 38(8), С. 7260 - 7278

Опубликована: Март 28, 2024

Highly efficient, stable perovskite solar cells (PSCs) are investigated using barium (Ba)-based homologous series compound materials such as Ba3MBr3 (M = As, P, Sb, and N) absorbers due to their exceptional light-absorbing stability qualities. Despite achieving a power conversion efficiency (PCE) of approximately 25% with lead (Pb)-based perovskites, significant challenges persist absorbing efficacy environmental instability. Our study employs first-principles calculations (Density Functional Theory; DFT) SCAPS-1D simulation unveil the electronic, mechanical, optical, cell characteristics compounds. These compounds exhibit unique geometric structures, suitable band charge density distributions, partial states (PDOS), direct band-gaps ranging from 0.532 0.976 eV. Investigation into photoconversion in structures utilizing SnS2 electron transport layers (ETL) reveals peak PCE ≈29.8% Ba3PBr3-absorber heterostructure, VOC 0.720 V, JSC 49.50 mA cm–2, FF 83.30%, quantum (QE) ≥ 90% range 300–1200 nm AM1.5G spectra. The combined (DFT SCAPS-1D) studies provide detailed insights Ba-based perovskites necessary resources for fabricating high-efficiency, inorganic PSCs advanced photovoltaic technology.

Язык: Английский

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First-principles investigation of Cs2TlGaX6 (X = Cl, F) double perovskites: structural and dynamical stability, elastic properties, and optoelectronic characteristics for applications in semiconductor technology

Optical and Quantum Electronics, Год журнала: 2024, Номер 56(8)

Опубликована: Июль 6, 2024

Язык: Английский

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A comprehensive DFT insight on physical features regarding potential applicability of double perovskites K2YCuZ6 (Z = Cl, Br) for energy harvesting applications

Chemical Physics Letters, Год журнала: 2024, Номер 843, С. 141258 - 141258

Опубликована: Апрель 4, 2024

Язык: Английский

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Lead-free perovskites InSnX₃(X = Cl, Br, I) for solar cell applications: a DFT study on the mechanical, optoelectronic, and thermoelectric properties

Materials Research Express, Год журнала: 2023, Номер 10(9), С. 095507 - 095507

Опубликована: Сен. 1, 2023

Abstract This study aims to explore for the first time mechanical, electronic, optical and thermoelectric properties of cubic lead-free perovskites InSnBr 3 InSnI investigate their potential applications in solar cell devices. Additionally, previously examined InSnCl perovskite is also included. The were determined using first-principles calculation based on well-known Density Functional Theory (DFT) with Generalized Gradient Approximation (GGA) functional implemented Quantum Espresso package. One most important findings was that bandgaps compounds decrease undergo an indirect-to-direct bandgap transition when Cl replaced by Br I. indicates are more suitable applications. energies , 0.59 eV (R→X), 0.44 (R→R), 0.24 respectively. improved band gaps HSE06 2.35 eV, 2.13 2.01 respective perovskites. materials found possess chemical, thermodynamic stability as well ductile behaviour. Furthermore, exhibit remarkable properties, including high absorption coefficients relatively small reflectivity. calculated indicated electrical conductivity reasonable figure merit values, making them promising candidates application

Язык: Английский

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Comprehensive prediction of lead-free mixed-valence Cs2AgIAuIIIX6 (X = Cl, Br, I) halide double perovskites for high-efficiency photovoltaics

Journal of Molecular Structure, Год журнала: 2024, Номер 1315, С. 138883 - 138883

Опубликована: Июнь 5, 2024

Язык: Английский

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Exploring the physical properties of Rb2TlSbM6 (M = Cl, Br) inorganic halide perovskites for solar cell applications: A DFT study

Inorganic Chemistry Communications, Год журнала: 2024, Номер 165, С. 112528 - 112528

Опубликована: Май 11, 2024

Язык: Английский

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