A first principle study of structural and optoelectronic properties of monolayer PdPtX₄ (X = Se, Te)

In this study, we have used first-principles calculations to investigate the structural and optoelectronic properties of a monolayer PdPtX₄ (X = Se, Te). Monolayer PdPtX₄ (X = Se, Te) has a pentagonal structure within an orthorhombic unit cell. Moreover, the monolayer PdPtX₄ (X = Se, Te) has been found to be energetically favorable. The monolayer PdPtX₄ (X = Se, Te) demonstrates semiconducting behavior, featuring an indirect band gap. The analysis of its absorption coefficient reveals that monolayer PdPtX₄ (X = Se, Te) exhibits substantial absorption capabilities in both the visible and ultraviolet regions of the electromagnetic spectrum, with a magnitude of approximately 10⁵ cm^− 1. Based on these findings, it is evident that monolayer PdPtX₄ (X = Se, Te) possesses promising potential for applications in optoelectronic devices.