NDLI: Stability, and optical and electronic properties of ultrathin h-BNC

Content Provider	Royal Society of Chemistry (RSC)
Author	Köhler, Mateus Henrique Bevilacqua, Andressa C. Baierle, Rogério J. Azevedo, Sérgio
Copyright Year	2017
Abstract	Spin polarized density functional theory has been used to study the stability, and electronic and optical properties when BN nanodomains are embedded in graphene and carbon patches are embedded in a single layer of h-BN forming h-BNC nanosystems. Our results show that graphene doped with BN nanodomains exhibits a non-zero gap, which depends on the nanodomain's shape and width. For h-BN with C domains we observe that we can tune the h-BN gap into the visible region, making the h-BNC a promising material for catalysis using solar energy. Furthermore, n-type and p-type semiconductors can be obtained by controlling the bond (C–N or C–B) in the border of the domain. These findings open the possibility to use h-BNC nanosheets for future applications in photocatalysis and optoelectronic devices.
Starting Page	5629
Ending Page	5636
Page Count	8
File Format	HTM / HTML PDF
ISSN	14639076
Volume Number	19
Issue Number	7
Journal	Physical Chemistry Chemical Physics
DOI	10.1039/c6cp08730b
Language	English
Publisher	Royal Society of Chemistry
Access Restriction	Open
Subject Keyword	Extrinsic semiconductor Optoelectronics Spin group Graphene Photocatalysis Solar energy Covalent bond Density functional theory Carbon Nanotechnology
Content Type	Text
Resource Type	Article
Subject	Physics and Astronomy Physical and Theoretical Chemistry

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Stability, and optical and electronic properties of ultrathin h-BNC