First-Principles Prediction of New 2D p-SiPN: A Wide Bandgap Semiconductor

Pentagonal two-dimensional ternary sheets are an emerging class of materials because of their novel characteristic and wide range of applications. In this work, we use first-principles density functional theory (DFT) calculations to identify a new pentagonal SiPN, p-SiPN, which is geometrically, thermodynamically, dynamically, and mechanically stable, and has promising experimental potential. The new p-SiPN shows an indirect bandgap semiconducting behavior that is highly tunable with applied equ-biaxial strain. It is mechanically isotropic, along the x-y in-plane direction, and is a soft material possessing high elasticity and ultimate strain. In addition, its exceptional anisotropic optical response with strong UV light absorbance, and small reflectivity and electron energy loss make it a potential material for optoelectronics and nanomechanics.