Band-Gap Engineering of Graphene Heterostructures by Substitutional Doping with B3 N3

Hisaki Sawahata; Mina Maruyama; Nguyen Thanh Cuong; Haruka Omachi; Hisanori Shinohara; Susumu Okada

doi:10.1002/cphc.201700972

Band-Gap Engineering of Graphene Heterostructures by Substitutional Doping with B₃ N₃

Chemphyschem. 2018 Jan 19;19(2):237-242. doi: 10.1002/cphc.201700972. Epub 2017 Dec 27.

Authors

Hisaki Sawahata¹, Mina Maruyama¹, Nguyen Thanh Cuong², Haruka Omachi³, Hisanori Shinohara³, Susumu Okada¹

Affiliations

¹ Graduate School of Pure and Applied Sciences, University of Tsukuba, 1-1-1 Tennodai, Tsukuba, 305-8571, Japan.
² International Center for Young Scientists (ICYS), National Institute for Materials Science (NIMS), Tsukuba, 305-0044, Japan.
³ Department of Chemistry, Nagoya University, Nagoya, 464-8602, Japan.

PMID: 29024320
DOI: 10.1002/cphc.201700972

Abstract

We investigated the energetics and electronic structure of B₃ N₃ -doped graphene employing density functional theory calculations with the generalized gradient approximation. Our calculations reveal that all of the B₃ N₃ -doped graphene structures are semiconducting, irrespective of the periodicity of the B₃ N₃ embedded into the graphene network. This is in contrast to graphene nanomeshes, which are either semiconductors or metals depending on the mesh arrangement. In B₃ N₃ -doped graphene, the effective masses for both electrons and holes are small. The band gap in the B₃ N₃ -doped graphene networks and the total energy of the B₃ N₃ -doped graphene are inversely proportional to the B₃ N₃ spacing. Furthermore, both properties depend on whether or not the graphene region possesses a Clar structure. In particular, the sheets with a Clar structure exhibit a wider band gap and a slightly lower total energy than those without a Clar structure.

Keywords: BNC hererosheet; band-gap engineering; density functional theory calculations; electronic structure; graphene.