$GW$ approximation and BSE calculations on phosphorene

Fábio Ferreira, Ricardo Mendes Ribeiro

Published 2017-05-17Version 1

Phosphorene is a bidimensional material that has properties useful for semiconductor devices. In this work we studied the electronic and optical properties of this material using the $GW$ approximation and the Bethe-Salpeter equation (BSE) methods. We stress the importance of a careful convergence study of the most relevant parameters. The QP band gap obtained was 2.06 eV and it is in good agreement with experimental results. BSE calculations were performed on top of $G_0W_0$ in order to include excitonic effects. The absorption spectrum was analysed and an optical gap of 1.22 eV was obtained. The calculated excitonic binding energy is 0.84 eV, also in good agreement with experimental results.