Opto-electronic and thermoelectric properties of double perovskites Li2CuGaX6 (X = Cl, Br, I) for energy conversion applications: DFT calculations
Source abstract
Abstract
Stable and ecologically friendly double perovskites (DPs) emerge as an optimal selection aimed at a wide spectrum of applications encompassing optoelectronics and thermoelectric implementations. The present research uses density functional theory (DFT) probes into the intricate physical properties of DPs Li2CuGaX6(X = Cl, Br, I), thereby shedding light on its potential advantages for thermal and optoelectronics applications. The tolerance factor and Born stability criteria are carefully computed to ascertain the cubic phase structural stability. The computed values of the direct bandgaps for Li2CuGaCl6and Li2CuGaBr6guarantee optimal absorption across the visible and IR spectra. Among all DPs, Li2CuGaCl6is best for photovoltaic devices. The electrical and thermal conductivities and the Seebeck coefficient, which are fundamental metrics for characterizing transport characteristics, have been scrutinized. Li2CuGaBr6and Li2CuGaCl6compounds exhibit noteworthy ZT indices of 0.70 and 0.68, respectively, underscoring their utmost significance in thermoelectric devices.Please confirm the inserted country name is correct for affiliation 5.Yes, Correct Please confirm if the author name is presented accurately and in the correct sequence (given name, middle name/initial, family name). Author 1 Given name [M.] Given name [Musa] Last name [Saad H.-E.]. Also, kindly confirm the details in the metadata are correct. Yes, correctGraphical abstract
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Research context
OpenAlex topics: Perovskite Materials and Applications · Advanced Thermoelectric Materials and Devices · Heusler alloys: electronic and magnetic properties
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (56)
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