We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and MoS2 to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent MoS2 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 MoS2 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 MoS2 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 MoS2.
@article{arxiv.1403.5511,
title = {Indirect doping effects from impurities in MoS$_2$/BN heterostructures},
author = {Roland Gillen and John Robertson and Janina Maultzsch},
journal= {arXiv preprint arXiv:1403.5511},
year = {2015}
}