Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS2 monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional dopants at the Mo site, Nb is identified as suitable p-type dopant, while Re is the donor with the lowest activation energy. When dopants are simply adsorbed on a monolayer we find that alkali metals shift the Fermi energy into the MoS2 conduction band, making the system n-type. Finally, the adsorption of charged molecules is considered, mimicking an ionic liquid environment. We find that molecules adsorption can lead to both n- and p-type conductivity, depending on the charge polarity of the adsorbed species.
@article{arxiv.1304.8056,
title = {Ab-initio study on the possible doping strategies for MoS$_2$ monolayers},
author = {Kapildeb Dolui and Ivan Rungger and Chaitanya Das Pemmaraju and Stefano Sanvito},
journal= {arXiv preprint arXiv:1304.8056},
year = {2013}
}