A DFT investigation of mechanical, optical and thermoelectric properties of double perovskites K2AgAsX6 (X = Cl, Br) halides

Maiza Zanib,Muhammad Waqas Iqbal,Mumtaz Manzoor,Mazia Asghar,Ramesh Sharma,Naveed Noor Ahmad,Saikh Mohammad Wabaidur,Mohamed A. Habila,Shaimaa A.M. Abdelmohsen,Ashraf M.M. Abdelbacki,Iqra Sadique

Materials Science and Engineering: B（2023）

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摘要

•The optoelectronic and thermoelectric properties of double perovskites K2AgAsX6 (X = Cl, Br) halides computed by FP-LAPW method and BoltzTrap code.•Electronic band structure calculations signify are indirect bandgap nature.•We observed high absorption in the visible region, indicating that both halides are suitable for solar cell technology.•Both Halides are potentially possible candidates for thermoelectric device applications, according to a probing figure of merit.

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double perovskites k2agasx6,thermoelectric properties

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