Strain-modulated electronic structure and infrared light adsorption in palladium diselenide monolayer

Abstract

Two-dimensional (2D) transition-metal dichalcogenides (TMDs) exhibit intriguing properties for both fundamental research and potential application in fields ranging from electronic devices to catalysis. Based on first-principles calculations, we proposed a stable form of palladium diselenide (PdSe 2) monolayer that can be synthesized by selenizing Pd(111) surface. It has a moderate band gap of about 1.10 eV, a small in-plane stiffness, and electron mobility larger than that of monolayer black phosphorus by more than one order. Additionally, tensile strain can modulate the band gap of PdSe 2 monolayer and consequently enhance the infrared light adsorption ability. These interesting properties are quite promising for application in electronic and optoelectronic devices.