Donor and acceptor levels in semiconducting transition-metal dichalcogenides

Density functional theory calculations are used to show that it is possible to dope semiconducting transition-metal dichalcogenides (TMD) such as MoS₂ and WS₂ with electrons and/or holes either by chemical substitution or by adsorption on the sulfur layer. Notably, the activation energies of lithium and phosphorus, a shallow donor and a shallow acceptor, respectively, are smaller than 0.1 eV. Substitutional halogens are also proposed as alternative donors adequate for different temperature regimes. All dopants proposed result in very little lattice relaxation and, hence, are expected to lead to minor scattering of the charge carriers. Doped MoS₂ and WS₂ monolayers are extrinsic in a much wider temperature range than 3D semiconductors, making them superior for high temperature electronic and optoelectronic applications.