Prediction and Characterization of Two-Dimensional Zn2VN3

Andrey A Kistanov; Stepan A Shcherbinin; Elena A Korznikova; Oleg V Prezhdo

doi:10.1021/acs.jpclett.2c03796

Prediction and Characterization of Two-Dimensional Zn₂VN₃

J Phys Chem Lett. 2023 Feb 9;14(5):1148-1155. doi: 10.1021/acs.jpclett.2c03796. Epub 2023 Jan 27.

Authors

Andrey A Kistanov¹, Stepan A Shcherbinin^{2

3}, Elena A Korznikova¹, Oleg V Prezhdo⁴

Affiliations

¹ The Laboratory of Metals and Alloys Under Extreme Impacts, Ufa University of Science and Technology, 450076Ufa, Russia.
² Peter the Great Saint Petersburg Polytechnical University, 195251Saint Petersburg, Russia.
³ Institute for Problems in Mechanical Engineering RAS, 199178Saint Petersburg, Russia.
⁴ Department of Chemistry, University of Southern California, Los Angeles, California90089, United States.

PMID: 36705575
DOI: 10.1021/acs.jpclett.2c03796

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.