# Lattice vibrations and electronic properties of GaSe nanosheets from first principles

## TL;DR

This study uses first-principles calculations to explore the electronic and vibrational properties of GaSe nanosheets of varying thickness, revealing their semiconducting nature, stability, and vibrational spectra characteristics.

## Contribution

It provides a detailed first-principles analysis of the electronic band structure and lattice dynamics of GaSe nanosheets across different layer counts, highlighting their stability and vibrational features.

## Key findings

- GaSe nanosheets are semiconductors with an indirect band gap.
- All systems studied are dynamically stable.
- Distinct Raman and IR spectral features are identified.

## Abstract

Electronic properties and lattice dynamics of bulk $\varepsilon$-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.