Electronic properties and lattice dynamics of bulk ε-GaSe and mono-, bi- and tri-tetralayer GaSe are investigated by means of density functional and density functional perturbation theory. The few-tetralayers systems are semiconductors with an indirect nature of the fundamental band gap and a Mexican-hat-shape is observed at the top of the valence band. The phonon branches analysis reveals the dynamical stability for all systems considered together with the LO-TO splitting breakdown in two-dimensional systems. In-plane (E) and out-of-plane (A) zone-center lattice vibrations dominate the Raman and IR spectra.
@article{arxiv.1906.06933,
title = {Lattice vibrations and electronic properties of GaSe nanosheets from first principles},
author = {Mousa Bejani and Olivia Pulci and Jamal Barvestani and Ali Soltani Vala and Friedhelm Bechstedt and Elena Cannuccia},
journal= {arXiv preprint arXiv:1906.06933},
year = {2019}
}