Donor and Acceptor Levels in Semiconducting Transition Metal Dichalcogenides

Abstract

Density functional theory calculations are used to show that it is possible to dope semiconducting transition metal dichalcogenides (TMD) such as MoS${}_2$ and WS${}_2$ 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 MoS${}_2$ and WS${}_2$ monolayers are extrinsic in a much wider temperature range than 3D semiconductors, making them superior for high temperature electronic and optoelectronic applications.

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Cited by in corpus (9)

• Bandgap and doping effects in MoS2 measured by Scanning Tunneling Microscopy and Spectroscopy
• Atomically thin dilute magnetism in Co-doped phosphorene
• Giant spin-orbit splitting of point defect states in monolayer WS${}_2$
• Vacancies and oxidation of 2D group-IV monochalcogenides
• Defects and oxidation resilience in $InSe$
• Atomistic $T$-matrix theory of disordered 2D materials: Bound states, spectral properties, quasiparticle scattering, and transport
• Room-temperature superparamagnetism due to giant magnetic anisotropy in Mo${}_S$ defected single-layer MoS${}_2$
• Fundamental limits for non-destructive measurement of a single spin by Faraday rotation
• Calculations of point defects in the layered MX2 (M=Mo, W; X=S, Te): Substitution by the groups III, V and VII elements