Improvements in the GW and BSE calculations on phosphorene

Abstract

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, and we show how they affect the result of the calculations. A comparison with previous results is given. 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 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.