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Optical and Quantum Electronics
Erschienen in: Optical and Quantum Electronics 5/2024

01.05.2024

Ab initio analysis of structural, optoelectronic, thermoelectric, and elastic characteristics of K2MBiBr6 (M = Na, Ag, and Cu) for green energy

verfasst von: M. Basit Shakir, G. Murtaza, Ahmad Ayyaz, Hummaira Khan, Hafiz Irfan Ali, Maryam Touqir

Erschienen in: Optical and Quantum Electronics | Ausgabe 5/2024

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Abstract

In the current investigation, we have explored the structural, electrical, optical, thermoelectric, and elastic features of potassium(K) based halide double perovskite K2MBiBr6 (M = Na, Ag, Cu) using the WIEN2k code under the framework of density functional theory. Various factors, including negative formation energy, structural optimization, tolerance, and octahedral factors, verify the stability of perovskites. The generalized gradient approximation has been employed to investigate the structural phase and elastic properties. The Tran-Balaha modified Becke-Johnson function has been utilized to precisely evaluate the electronic, optical, and thermoelectric properties. The electronic parameters, such as band gap and density of states revealed that K2NaBiBr6, K2AgBiBr6, and K2CuBiBr6 are semiconductors, with indirect bandgaps of 4.01, 2.36, and 1.26 eV, respectively. For optical properties, the current study has examined characteristics such as energy loss, refractive index, light energy absorption, and polarization through the entire energy spectrum, which ranges from 0 to 8 eV. The BoltzTraP code is used to examine thermoelectric characteristics, revealing maximum ZT values of 0.75, 0.77, and 0.78, respectively. This study further emphasizes the elastic constants of cubic symmetry to figure out the variation between ductile and brittle nature, anisotropy, and the large melting temperature of these materials. The theoretical findings given in the present article have substantial impacts on the future renewable energy sector especially solar cells and electron transport applications.
Vorheriger Artikel Complex behaviors and various soliton profiles of (2+1)-dimensional complex modified Korteweg-de-Vries Equation
Nächster Artikel The effect of the centric graphene layer on the exceptional points of parity-time symmetric photonic crystals

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Metadaten
Titel
Ab initio analysis of structural, optoelectronic, thermoelectric, and elastic characteristics of K2MBiBr6 (M = Na, Ag, and Cu) for green energy
verfasst von
M. Basit Shakir
G. Murtaza
Ahmad Ayyaz
Hummaira Khan
Hafiz Irfan Ali
Maryam Touqir
Publikationsdatum
01.05.2024
Verlag
Springer US
Erschienen in
Optical and Quantum Electronics / Ausgabe 5/2024
Print ISSN: 0306-8919
Elektronische ISSN: 1572-817X
DOI
https://doi.org/10.1007/s11082-024-06790-0

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