open access

https://hdl.handle.net/2115/73356

Rich interfacial chemistry and properties of carbon-doped hexagonal boron nitride nanosheets revealed by electronic structure calculations

英語

2018-04

IOP Publishing

Japanese Journal of Applied Physics (JJAP)

57(4)

04FL11

The effect of C doping to hexagonal boron nitride (h-BN) to its electronic structure is examined by first principles calculations using the association from p-electron systems of organic molecules embedded in a two-dimensional insulator. In a monolayered carbon-doped structure, odd-number doping with carbon atoms confers metallic properties with different work functions. Various electronic interactions occur between two layers with odd-number carbon substitution. A direct sp(3) covalent chemical bond is formed when C replaces adjacent B and N in different layers. A charge transfer complex between layers is found when C replaces B and N in the next-neighboring region, which results in narrower band gaps (e.g., 0.37 eV). Direct bonding between C and B atoms is found when two C atoms in different layers are at a certain distance. (C) 2018 The Japan Society of Applied Physics.

学術雑誌論文

Accepted Manuscript

©2018 The Japan Society of Applied Physics

0021-4922