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|Title:||Midgap states and band gap modification in defective graphene/h-BN heterostructures|
Wehling, T. O.
Katsnelson, M. I.
Lichtenstein, A. I.
|Publisher:||American Physical Society|
|Citation:||Midgap states and band gap modification in defective graphene/h-BN heterostructures / B. Sachs, T. O. Wehling, M. I. Katsnelson, et al. — DOI 10.1103/PhysRevB.94.224105 // Physical Review B. — 2016. — Vol. 94. — Iss. 22. — 224105.|
|Abstract:||The role of defects in van der Waals heterostructures made of graphene and hexagonal boron nitride (h-BN) is studied using a combination of ab initio and model calculations. Despite the weak van der Waals interaction between layers, defects residing in h-BN, such as carbon impurities and antisite defects, reveal a hybridization with graphene pz states, leading to midgap state formation. The induced midgap states modify the transport properties of graphene and can be reproduced by means of a simple effective tight-binding model. In contrast to carbon defects, it is found that oxygen defects do not strongly hybridize with graphene's low-energy states. Instead, oxygen drastically modifies the band gap of graphene, which emerges in a commensurate stacking on h-BN lattices. © 2016 American Physical Society.|
|Appears in Collections:||Научные публикации, проиндексированные в SCOPUS и WoS CC|
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