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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Insight into the physical properties of lead-free Chloroperovskites GaXCl3 (X = Be, Ca) compounds: probed by DFT

Optical and Quantum Electronics, Год журнала: 2024, Номер 56(5)

Опубликована: Март 29, 2024

Язык: Английский

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Exploring the Structural, Elastic and Optoelectronic Properties of Stable Sr2XSbO6 (X = Dy, La) Double Perovskites: Ab Initio Calculations

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2024, Номер unknown

Опубликована: Июнь 19, 2024

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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Novel vacancy-ordered RbKGeCl₆ and RbKGeBr₆ double perovskites for optoelectronic and thermoelectric applications: an ab-initio DFT study

Physica Scripta, Год журнала: 2024, Номер 99(6), С. 0659c8 - 0659c8

Опубликована: Май 22, 2024

Abstract The present study examines the key characteristics of new vacancy-ordered halide double perovskites, RbKGeCl 6 and RbKGeBr , encompassing elastic, structural, mechanical, optoelectronic, thermoelectric properties. Density Functional Theory (DFT) was employed to perform calculation properties, facilitating evaluation their potential applications in optoelectronic devices. DFT conducted using Quantum Espresso package alongside thermo_pw tool BoltzTraP codes. results revealed that two proposed compounds possess both chemical mechanical stability with optimized lattice constants recorded at 10.14 Å 10.72 for respectively. elastic properties materials suggested reasonably high moduli materials. Based on calculated electronic are classified as direct gap semiconductors, energy values 2.11 eV 0.80 GGA-PBE functional. Furthermore, use SCAN approximation yields more reliable 2.51 1.08 respective compounds. exhibited a absorption coefficient significantly low reflectivity within visible-ultraviolet spectrum. These findings strongly suggest promising under applications. materials, particularly figure merit, materials’ merit were found range from 0.73 0.75, respectively, between 300 K 800 K. Despite being lower, these comparable those some well-established including SiGe alloys (0.95), Bi 2 Te 3 (≈0.90), PbTe (≈0.80).

Язык: Английский

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Optical and transport properties of novel X2BAgCl6 (where X = K, Rb, Cs, and B = Sc, Y) double perovskites

Materials Science and Engineering B, Год журнала: 2024, Номер 308, С. 117556 - 117556

Опубликована: Июль 18, 2024

Язык: Английский

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A DFT Approach to Insight on the Structural, Optoelectronic and Thermoelectric Properties of Cubic Perovskites YXO3 (X = Ga, In) for Renewable Energy Applications

Journal of Inorganic and Organometallic Polymers and Materials, Год журнала: 2024, Номер unknown

Опубликована: Сен. 21, 2024

Язык: Английский

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Novel KXBr3 (X = Ca, Sr, Ba) lead-free halide perovskites for optoelectronic applications: A DFT investigation of mechanical and optoelectronic properties

Computational Condensed Matter, Год журнала: 2024, Номер 40, С. e00928 - e00928

Опубликована: Июнь 18, 2024

Язык: Английский

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Vacancy-ordered CsRbGeCl6 and CsRbGeBr6 perovskites as new promising non-toxic materials for photovoltaic applications: A DFT investigation

Chemical Physics, Год журнала: 2024, Номер 584, С. 112348 - 112348

Опубликована: Июнь 1, 2024

Язык: Английский

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Revealing the Structural, Elastic, Electronic, and Optical Properties of K₂ScCuCl₆ and K₂YCuCl₆: An In-Depth Exploration Using Density Functional Theory

ACS Omega, Год журнала: 2024, Номер 9(14), С. 16860 - 16867

Опубликована: Март 29, 2024

The optoelectronic, structural, and elastic properties of K2ScCuCl6 K2YCuCl6 double perovskite compounds were thoroughly investigated in this study using density functional theory. It is observed that both exhibit exceptional structural mechanical stability. stability assessed Goldsmith's tolerance factor (tG), with values approaching unity indicating a reliable cubic structure. Phonon was ensured by the absence negative energy formations only real frequencies phonon calculations. Applying finite displacement method also provided further evidence compounds' thermodynamic electronic analysis revealed are narrow band gap semiconductors, 1.8 2.5 eV, respectively. This confirmed analyzing states. Furthermore, optical exhibited transparency at lower photon energies significant absorption higher energies. These exciting findings suggest have promising applications high-frequency UV devices.

Язык: Английский

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