First-principles investigation of structural, optoelectronic, and thermoelectric properties of Cs2Tl(As/Sb)I6

In this article, we have systematically investigated the structural, electronic, optical, and thermoelectric properties of Cs2Tl(As/Sb)I-6. The obtained negative formation energy along without the presence of imaginary phonon frequency confirmed the thermodynamic stability of Cs2Tl(As/Sb)I-6. In addition, the new mBJ approach showed the direct band gap value of 1.10 and 1.33 eV for Cs2TlAsI6 and Cs2TlSbI6, respectively. Furthermore, the dispersed direct band nature of Cs2Tl(As/Sb)I-6 leads to their outshining optical properties such as higher-order (10(5) cm(-1)) absorption coefficient, appreciable optical conductivity, and low reflectivity. Moreover, the higher figure of merit values of Cs2Tl(As/Sb)I-6 are resulted from their ultra-low thermal conductivity and high electrical conductivity. Thus, Cs2Tl(As/Sb)I-6 are predicted to be potential photovoltaic and thermoelectric materials.

Automated summary

This article systematically investigates the structural, electronic, optical, and thermoelectric properties of Cs2Tl(As/Sb)I-6, and predicts its potential as photovoltaic and thermoelectric materials.