Ab-initio calculations for electronic and optical properties of Er$_{\rm W}$ defects in tungsten disulfide

M. A. Khan, Michael N. Leuenberger

Published 2021-05-02Version 1

Ab-initio calculations for the electronic and optical properties of single-layer (SL) tungsten disulfide (WS$_2$) in the presence of substitutional Erbium defects (Er$_{\rm W}$) are presented, where the W atom is replaced by an Er atom. Defects usually play an important role in tailoring electronic and optical properties of semiconductors. We show that neutral Er defects lead to localized defect states (LDS) in the band structure due to the f-orbital states of Er, which in turn give rise to sharp transitions in in-plane and out-of-plane optical absorption spectra, $\alpha_{\parallel}$ and $\alpha_{\perp}$. We identify the optical transitions at 3 $\mu$m, 1.5 $\mu$m, 1.2 $\mu$m, 920 nm, 780 nm, 660 nm, and 550 nm to originate from Er$_{\rm W}$ defect states. In order to provide a clear description of the optical absorption spectra, we use group theory to derive the optical selection rules between LDS for both $\alpha_{\parallel}$ and $\alpha_{\perp}$.