Abstract
We performed density functional theory calculations on heterostructures of single layers of hexagonal BN and to assess the effect of doping in the BN sheet and of interstitial Na atoms on the electronic properties of the adjacent layer. Our calculations predict that doping of the boron nitride subsystem by oxygen, carbon, and sulfur impurities causes noticeable charge transfer into the conduction band of the sheet, while 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 subsystem. The presence of such dopants leads to a distinct change of valence-band and conduction-band offsets, suggesting that doped h-BN remains a suitable substrate and gate material for applications of -type .
1 More- Received 25 March 2014
- Revised 12 August 2014
DOI:https://doi.org/10.1103/PhysRevB.90.075437
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