Abstract
In this study, we have investigated the properties of a new quadruple type perovskite, Ba4Bi3NaO12, with a 3:1 ratio on the B site using density functional theory and its approximations GGA and LDA. Our theoretical calculations have demonstrated that the material is both ductile and mechanically stable. The electronic, optical, and thermoelectric properties were calculated by introducing the TB-mBJ potential and have showed that this perovskite is a semiconductor with a direct energy gap of 1.98 eV, high absorption, and low reflectivity. Furthermore, this structure has the potential to be a good thermoelectric material due to its high figure of merit (ZT) and similar properties in both n- and p-doping regions around the Fermi level. This makes it a suitable promoter material for thermoelectric and optoelectronic applications, particularly in solar cell technology.
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