Stability, and optical and electronic properties of ultrathin h-BNC.
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.
Departamento de Física, Universidade Federal de Santa Maria, Av. Roraima, 1000, Santa Maria, RS, Brazil. andressacb.ufsm@gmail.com.
Andressa C
http://orcid.org/0000-0002-6303-932X
AC
Bevilacqua
Instituto de Física, Universidade Federal do Rio Grande do Sul, Caixa Postal 15051, 91501-970, Porto Alegre, RS, Brazil. mateus.kohler@ufrgs.br.
Mateus Henrique
http://orcid.org/0000-0001-9733-9630
MH
Köhler
Departamento de Física, Universidade Federal da Paraíba, Caixa Postal 5008, João Pessoa, PB, Brazil.
Sérgio
S
Azevedo
Departamento de Física, Universidade Federal de Santa Maria, Av. Roraima, 1000, Santa Maria, RS, Brazil. andressacb.ufsm@gmail.com.
Rogério J
RJ
Baierle