Indirect doping effects from impurities in MoS${}_2$/BN heterostructures

Abstract

We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and MoS${}_2$ to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent MoS${}_2$ layer. Our calculations predict that $n$-doping of the boron nitride subsystem by oxygen, carbon and sulfur impurities causes noticeable charge transfer into the conduction band of the MoS${}_2$ sheet, while $p$-doping by beryllium and carbon leaves the molybdenum disulphide layer largely unaffected. Intercalated sodium atoms lead to a significant increase of the interlayer distance in the heterostructure and to a metallic ground state of the MoS${}_2$ subsystem. The presence of such $n$-dopants leads to a distinct change of valence band and conduction band offsets, suggesting that doped BN remains a suitable substrate and gate material for applications of $n$-type MoS${}_2$.

8 pages, 7 figures

References in corpus (5)

• Restoring the density-gradient expansion for exchange in solids and surfaces
• Generalized gradient approximation for solids and their surfaces
• Boron nitride substrates for high-quality graphene electronics
• Quasiparticle band structures and optical properties of strained monolayer MoS2 and WS2
• Coupling of excitons and defect states in boron-nitride nanostructures

Cited by in corpus (1)

• Controlling the Schottky barrier at MoS2|metal contacts by inserting a BN monolayer