Prediction and Characterization of Two-Dimensional Zn2VN3

TL;DR

This paper computationally designs and characterizes a novel 2D Zn2VN3 monolayer with tunable electronic properties, high stability, and potential for optoelectronic applications, supported by proposed synthesis strategies.

Contribution

It introduces a new 2D ternary nitride with detailed stability, electronic, and mechanical property analysis, and suggests feasible synthesis methods.

Findings

2D Zn2VN3 is a stable semiconductor with a 2.75 eV indirect band gap.

Its optical absorption covers visible and UV regions.

The band gap can be tuned by strain.

Abstract

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.