Prediction and Characterization of Two-Dimensional Zn 2 VN 3 .

A two-dimensional (2D) monolayer of a novel ternary nitride Zn 2 VN 3 is computationally designed, and its dynamical and thermal stability is demonstrated. A synthesis strategy is proposed based on experimental works on production of ternary nitride thin films, calculations of formation and exfoliation energies, and ab initio molecular dynamics simulations. A comprehensive characterization of 2D Zn 2 VN 3 , including investigation of its optoelectronic and mechanical properties, is conducted. It is shown that 2D Zn 2 VN 3 is a semiconductor with an indirect band gap of 2.75 eV and a high work function of 5.27 eV. Its light absorption covers visible and ultraviolet regions. The band gap of 2D Zn 2 VN 3 is found to be well tunable by applied strain. At the same time 2D Zn 2 VN 3 possesses high stability against mechanical loads, point defects, and environmental impacts. Considering the unique properties found for 2D Zn 2 VN 3 , it can be used for application in optoelectronic and straintronic nanodevices.