First Principle Study of Optoelectronic and Thermoelectric Properties of (cs/rb) AuI3 for Clean Energy

The perovskite halides are emerging materials for optoelectronic and clean energy applications. Therefore, we explored the electronics, optical, and transport properties of RbAuI3 and CsAuI3 by density functional theory based on the Wien2k code. The band gaps 0.93 and 0.84 eV for RbAuI3 and CsAuI3, respectively are computed by modified Becke and Johnson potential. The minimum reflection and maximum absorption of light in the infrared to the visible region increase their importance of remote sensing and surgical equipment. The transport properties are comprehensively studied in terms of electrical conductivity, thermal conductivity, and Seebeck coefficient by BoltzTraP code. Thermoelectric efficiency is calculated by the figure of merit (ZT) that is higher for RbAuI3 than CsAuI3.