Band structure and excitonic properties of WSe$_2$ in the isolated monolayer limit in an all-electron approach

Abstract: A study is presented of the electronic band structure and optical absorption spectrum of monolayer WSe$_2$ using an all-electron quasiparticle self-consistent $GW$ approach, QS$G\hat W$, in which the screened Coulomb interaction $\hat W$ is calculated including ladder diagrams representing electron-hole interaction. The Bethe-Salpeter Equation is used to calculate both the screened Coulomb interaction $\hat W$ in the quasiparticle band structure and the imaginary part of the macroscopic dielectric function. The convergence of the quasiparticle band gap and lowest exciton peak position is studied as function of the separation of the monolayers when using periodic boundary conditions. The quasiparticle gap is found to vary as $1/d$ with $d$ the size of the vacuum separation, while the excitonic lowest peak reaches convergence much faster. The nature of the exciton spectrum is analyzed and shows several excitonic peaks below the quasiparticle gap when a sufficient number of $\textbf{k}$ points is used. They are found to be in good agreement with prior work and experiment after adding spin-orbit coupling corrections and can be explained in the context of the Wannier-Mott theory adapted to 2D.