Strain-Modulated Electronic Structure and Infrared Light Adsorption in Palladium Diselenide Monolayer

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 (PdSe₂) 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 PdSe₂ monolayer and consequently enhance the infrared light adsorption ability. These interesting properties are quite promising for application in electronic and optoelectronic devices.