Abstract
With their broad range of properties, ternary chalcogenides have long served as a platform for optoelectronic as well as photovoltaic applications. In this paper, we present for the first time a theoretical study of the layered Sn2Sb2S5 ternary compound. To do this task, we carried out first-principles calculations within the density functional theory framework. It has been shown that Sn2Sb2S5 has dynamical stability in the layered orthorhombic structure. Additionally, to evaluate the correct bandgap as well as their related optical properties the modified Becke-Johnson potential was employed. It is shown that the investigated material has a narrower bandgap favoring visible optoelectronic applications. The bonding properties were deeply analyzed; the results show that the chemical pattern of Sn2Sb2S5 is mainly governed by covalent lone pair and strong van der Waals interactions.
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