First-principles computational design of unknown flat arsenene epitaxially grown on copper substrate

Two-dimensional materials play essential roles in utilizing surface reactions, such as catalysts, adsorption and separation of chemicals. Especially, group-V mono-elemental materials are highlighted for transistors, optoelectronic devices, and mechanical sensors. Here, we identify unknown honeycomb-type arsenene epitaxially grown on copper substrate using first-principles density functional theory calculations. Key materials properties of lattice mismatch, thermodynamic stability, and surface transport properties are evaluated to verify the feasibility of the structural formation. Furthermore, ab-initio molecular dynamic simulations and scanning tunneling microscopy simulations clearly describe the mechanism of the initial nucleation and growth process. Electronic structure-level calculations characterize a strong covalency between each As atom pair. Our approach combining electronic structure calculations and thermodynamic/kinetic property predictions can be useful for quick screening and plausible design of new low-dimensional materials, which can efficiently functionalize emerging surface systems.