First-principles investigation on the electronic properties of bulk-, ML-, and BL-InSe

Abstract

A layered two-dimensional semiconductor, Indium Selenide (InSe), has gained popularity due to its thickness-dependent electronic properties and potential applications in nanoelectronics and optoelectronics. In this study, we conduct a first-principles investigation on bulk-, monolayer (ML-), and bilayer (BL-) InSe. Band structures and density of states were calculated for the different layer configurations. In all cases, InSe exhibited semiconducting characteristics. Among the three structures, ML-InSe has the largest band gap, followed by BL-InSe and bulk-InSe. We also observe that ML- and BL-InSe have indirect band gaps, while bulk-InSe has a direct band gap at the Γ point. These results suggest that the electronic properties of InSe can be tuned by controlling the number of layers, making it a promising candidate for electronic and optoelectronic applications.