Midgap states and band gap modification in defective graphene/h-BN heterostructures
Publication year
2016Number of pages
5 p.
Source
Physical Review B, 94, 22, (2016), pp. 5-10ISSN
Publication type
Article / Letter to editor

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Organization
Theory of Condensed Matter
Journal title
Physical Review B
Volume
vol. 94
Issue
iss. 22
Page start
p. 5
Page end
p. 10
Subject
Theory of Condensed MatterAbstract
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 p(z) 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.
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