In this work, by means of first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strain and an electric field. The ZnGeN2 monolayer is known to be a dynamically stable structure at room temperature. In the ground state, the ZnGeN2 monolayer possesses semiconducting characteristics with an indirect band gap of 1.73/2.96 eV obtained via PBE/HSE06 calculations. Furthermore, the electronic properties of the ZnGeN2 monolayer can be manipulated via strain engineering and an electric field. Both biaxial and uniaxial strain give rise to the change in the band gap and lead to the semiconductor-to-metal transition and from an indirect to a direct band gap, while the electric field leads to a decrease in the band gap and gives rise to the semiconductor-to-metal transition. Our findings suggest that the ZnGeN2 monolayer is a promising candidate for high-performance multifunctional nanodevices.
All Science Journal Classification (ASJC) codes
- 化學 (全部)