Journal
ACS NANO
Volume 6, Issue 8, Pages 7053-7058Publisher
AMER CHEMICAL SOC
DOI: 10.1021/nn302099q
Keywords
two-dimensional; boron nitride; dislocation; grain boundary; polar
Categories
Funding
- Department of Energy, BES [ER46598]
- US Army Research Office MURI [W911NF-11-1-0362]
- Office of Science of the U.S. Department of Energy [DE-AC02-05CH11231]
- Data Analysis and Visualization Cyberinfrastructure
- NSF [OCI-0959097]
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A new dislocation structure-square-octagon pair (4 vertical bar 8) is discovered in two-dimensional boron nitride (h-BN), via first-principles calculations. It has lower energy than corresponding pentagon-heptagon pairs (517), which contain unfavorable homoelemental bonds. On the basis of the structures of dislocations, grain boundaries (GB) in BN are investigated. Depending on the tilt angle of grains, GB can be either polar (B-rich or N-rich), constituted by 5 vertical bar 7s, or unpolar, composed of 4 vertical bar 8s. The polar GBs carry net charges, positive at B-rich and negative at N-rich ones. In contrast to GBs in graphene which generally impede the electronic transport, polar GBs have a smaller bandgap compared to perfect BN, which may suggest interesting electronic and optical applications.
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