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We performed density functional theory calculations on heterostructures ofsingle layers of hexagonal BN and MoS$_2$ to assess the effect of doping in theBN sheet and of interstitial Na atoms on the electronic properties of theadjacent MoS$_2$ layer. Our calculations predict that $n$-doping of the boronnitride subsystem by oxygen, carbon and sulfur impurities causes noticeablecharge transfer into the conduction band of the MoS$_2$ sheet, while $p$-dopingby beryllium and carbon leaves the molybdenum disulphide layer largelyunaffected. Intercalated sodium atoms lead to a significant increase of theinterlayer distance in the heterostructure and to a metallic ground state ofthe MoS$_2$ subsystem. The presence of such $n$-dopants leads to a distinctchange of valence band and conduction band offsets, suggesting that doped BNremains a suitable substrate and gate material for applications of $n$-typeMoS$_2$.

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