New 2D penta-SiPN: A wide and indirect bandgap semiconductor

Abstract

In recent years, two-dimensional (2D) pentagonal ternary monolayers have attracted much attention and emerged as a new class of materials because of their new feature and extensive applicability. Using first-principles density functional theory (DFT) calculations, we predict a new 2D pentagonal-SiPN or p-SiPN monolayer material. The new monolayer has shown to be structurally, thermodynamically, and dynamically stable. Our findings imply that p-SiPN is a wide and indirect bandgap semiconductor, with a highly tunable bandgap with applied equ-biaxial strain. This makes p-SiPN a promising candidate for futuristic optoelectronics and nanomechanics device applications.