Metal To Semiconductor Switching in the Agte Monolayer Via Decoration With Alkali Metal and Alkaline Earth Metal Atoms: a First-Principles Perspective

Abstract

In this work, employing first-principles calculations, we systematically investigate the atomic structure and electronic and optical properties of the AgTe monolayer, as well as the impact of alkali metal (Li, Na, K) and alkaline earth metal (Be, Mg, Ca) atoms decoration. The AgTe monolayer exhibits metallic characteristics. When Li, Na, K, and Mg atoms are decorated on the AgTe monolayer, the decorated AgTe monolayers are dynamically stable. In contrast, with Be and Ca atoms, the decorated structures are found to be dynamically unstable. Interestingly, the decoration of Li, Na, and K atoms into the AgTe monolayer can open the band gaps in the decorated Li-, Na- and K-AgTe monolayers around the Fermi level, leading to the actualization of metal-to-semiconductor transitions. In contrast, the decorated Mg-AgTe monolayer maintains its metallic characteristic. The highest electron and hole mobilities are achieved in the Na-AgTe monolayer among the decorated structures, suggesting the applicability of this structure in photovoltaic applications. The optical study shows that Li-, Na- and K-decorated AgTe monolayers have improved light absorption in the visible light region. Consequently, our findings shed light on the decoration of these 2D material monolayers and can potentially enhance and motivate studies in producing these monolayers for current nanodevices and future applications.