Quantitative exploration of the bright and dark exciton landscape and fine structure of MoS2 (using G0W0-BSE)

Abstract

Spectral ordering between dark and bright excitons in transition metal dichalcogenides is of increasing interest for optoelectronic applications. However, little is known about dark exciton energies and their binding energies. We report the exciton landscape including momentum-forbidden dark excitons of MoS\(_{2}\) monolayer using single shot GW-Bethe Salpeter equation (G\(_{0}\)W\(_{0}\)-BSE) calculations. We find the lowest-energy exciton to be indirect at (\(\textrm K'_{v} \rightarrow \textrm K_{c}\)) in agreement with recent GdW-BSE calculations [2D Mater. 6, 035003 (2019)]. We also find that by large, dark exciton binding energies (\(E_b\)) scale with the quasiparticle energies (\(E_g\)) according to the \(E_b/E_g=0.25\) rule. Differences in exciton binding energies are explained using an orbital theory.