Dislocations and Grain Boundaries in Two-Dimensional Boron Nitride

Abstract

A new dislocation structure-square-octagon pair (4|8) is discovered in two-dimensional boron nitride (h-BN), via first-principles calculations. It has lower energy than corresponding pentagon-heptagon pairs (5|7), which contain unfavorable homo-elemental bonds. Based on 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|7s, or un-polar, composed of 4|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 smaller bandgap compared to perfect BN, which may suggest interesting electronic and optic applications.

References in corpus (8)

• Imaging Grains and Grain Boundaries in Single-Layer Graphene: An Atomic Patchwork Quilt
• Electronic transport in polycrystalline graphene
• Topological Defects in Graphene: Dislocations and Grain Boundaries
• Graphene valley filter using a line defect
• Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride
• Cones, pringles, and grain boundary landscapes in graphene topology
• Grain Boundary Loops in Graphene
• Strain induced conductance modulation in graphene grain boundary

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