Abstract
The structural stability and electronic states of GaSe monolayer with trigonal-antiprismatic (AP) structure, which is a recently discovered polymorph, were studied by first-principles calculations. The AP-phase GaSe monolayer was found stable, and the differences in energy and lattice constant were small when compared to those calculated for a GaSe monolayer with conventional trigonal-prismatic (P) structure which was found to be the ground state. Moreover, it was revealed that the relative stability of P-phase and AP-phase GaSe monolayers reverses under tensile strain. These calculation results provide insight into the formation mechanism of AP-phase GaSe monolayers in epitaxially grown GaSe thin films.
- Received 4 June 2020
- Revised 22 October 2020
- Accepted 26 October 2020
DOI:https://doi.org/10.1103/PhysRevB.102.235407
Published by the American Physical Society under the terms of the Creative Commons Attribution 4.0 International license. Further distribution of this work must maintain attribution to the author(s) and the published article's title, journal citation, and DOI.
Published by the American Physical Society