Investigation of heavy thallium perovskites TlGeX (X = Cl, Br and I) for optoelectronic and thermoelectric applications: A DFT study

Materials Today Communications, Journal Year: 2023, Volume and Issue: 37, P. 107025 - 107025

Published: Sept. 4, 2023

Language: Английский

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

RSC Advances, Journal Year: 2023, Volume and Issue: 13(48), P. 33875 - 33886

Published: Jan. 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

Language: Английский

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A comprehensive DFT analysis of the physical, optoelectronic and thermoelectric attributes of Ba2lnNbO6 double perovskites for eco-friendly technologies

Materials Science and Engineering B, Journal Year: 2024, Volume and Issue: 307, P. 117530 - 117530

Published: June 29, 2024

Language: 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, Journal Year: 2024, Volume and Issue: 56(8)

Published: July 6, 2024

Language: 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, Journal Year: 2024, Volume and Issue: 843, P. 141258 - 141258

Published: April 4, 2024

Language: Английский

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First-Principles Insights into the Physical Properties of the Complex Halide Double Perovskite Materials Rb2InSbX6 (X = Cl, F)

Journal of Inorganic and Organometallic Polymers and Materials, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 27, 2025

Language: 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, Journal Year: 2023, Volume and Issue: 10(9), P. 095507 - 095507

Published: Sept. 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

Language: Английский

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First-principles calculations to investigate optoelectronic, thermoelectric and elastic properties of novel lead-free halide perovskites CsRbPtX6 (X = Cl, Br and I) compounds for solar cells applications

Physica B Condensed Matter, Journal Year: 2023, Volume and Issue: 668, P. 415242 - 415242

Published: Aug. 18, 2023

Language: 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, Journal Year: 2024, Volume and Issue: 165, P. 112528 - 112528

Published: May 11, 2024

Language: Английский

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Tuning the physical properties of inorganic novel perovskite materials Ca3PX3 (X=I, Br and Cl): Density function theory

Heliyon, Journal Year: 2024, Volume and Issue: 10(7), P. e29144 - e29144

Published: April 1, 2024

In photovoltaic technology, inorganic perovskite solar cells formed from halide have developed into a noteworthy prospect, primarily attributable to their exceptional efficiency, cost-effectiveness, and straightforward manufacturing techniques. Lead-free A3BX3 perovskites generated significant attention within the environmentally friendly industry thanks extraordinary characteristics encompassing thermoelectricity, optoelectronics, elasticity. This research focuses on attributes of structural, electrical, optical Ca3PX3 (X = I, Br, Cl) using first-principles density-functional theory (FP-DFT). According electronic band structures, Ca3PI3, Ca3PBr3, Ca3PCl3 show semiconductor with straight bandgap 1.4909 eV, 1.9502 2.2058 respectively, at Γ(gamma)-point. Whenever one takes consideration account spin-orbital coupling (SOC) effect, is minimized 1.2382 1.6456 1.9056 eV. All these structures' bandgaps are compressed under compressive strain while they expand tensile strain. The properties indicate that materials outstanding visible light consumption capabilities due distinct features, comprising functions dielectric, coefficient, function electron collapse. Observations dielectric constant peaks (where X represents or exhibit redshift, moving towards lower photon energy levels as increases. Conversely, blueshift behavior, shifting greater amount by applying Therefore, render highly suitable for optimizing guidance power retention tools.

Language: Английский

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