Abstract
Double perovskites (DPs) that are both stable and environmentally sustainable are identified as an ideal choice for a broad range of applications, including thermoelectric and optoelectronic implementations. The current study investigates the complex physical characteristics of DPs Na2AgGaY6 (Y = Cl, Br, I) through the utilization of density functional theory (DFT), thus providing insights into its potential benefits in the fields of optoelectronics and thermal usage. The tolerance factor and Born’s stability criteria are meticulously calculated in order to determine the structural stability of the cubic phase. The calculated direct band gap values for Na2AgGaCl6 and Na2AgGaBr6 ensure maximum absorption in the visible and infrared spectra, respectively. Na2AgGaI6 is the most optimal DP used in photovoltaic devices. An examination has been conducted on the See-beck coefficient, electrical and thermal conductivities, and other essential parameters utilized in the characterization of transport properties. The compounds Na2AgGaI6, Na2AgGaBr6 and Na2AgGaCl6 demonstrate exceptional ZT indices of 0.78, 0.74 and 0.73, accordingly, emphasizing their critical importance in thermoelectric devices.
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