  A two-dimensional (2D) monolayer of a novel ternary nitride Zn2VN3 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 Zn2VN3, including investigation of its
optoelectronic and mechanical properties, is conducted. It is shown that 2D
Zn2VN3 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 Zn2VN3 is found to be well tunable by applied
strain. At the same time 2D Zn2VN3 possesses high stability against mechanical
loads, point defects, and environmental impacts. Considering the unique
properties found for 2D Zn2VN3, it can be used for application in
optoelectronic and straintronic nanodevices.
