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First-principles calculations to investigate structural, elastic, optical, and thermoelectric properties of narrow band gap semiconducting cubic ternary fluoroperovskites barium based BaMF3 (M = Ag and Cu) compounds

Herein the first-principle modeling within the DFT framework is used to investigate the structural, optoelectronic, elastic, and thermoelectric properties of BaMF3 (M = Ag and Cu) ternary halide Perovskites compounds. The computed tolerance factors for BaAgF3 and BaCuF3 are 0.919 and 0.991 respectiv...

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Uloženo v:
Hlavní autoři: Nasir Rahman, Mudasser Husain, Rajwali Khan, Mohammad Sohail, Tahir Zaman, Abid Ali Khan, Ghulam Murtaza, Riadh Neffati, Aurangzeb Khan
Médium: Artigo
Jazyk:Inglês
Vydáno: Elsevier 2022-11-01
Edice:Journal of Materials Research and Technology
Témata:
DFT
WIEN2K
BoltzTrap2
Thermoelectric properties
Structural properties
Optoelectronic properties
On-line přístup:http://www.sciencedirect.com/science/article/pii/S2238785422015769
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