https://doi.org/10.1140/epjb/e2013-40270-5
Regular Article
Hydrogenated BN monolayers: A first principles study
1
Departamento de Física, CCEN, Universidade Federal da
Paraíba, Caixa Postal
5008, 58051-900
João Pessoa –
PB,
Brazil
2
Federal da Bahia, Campus Vitória da Conquista, Av. Amazonas
3150, 45030-220
Vitória da conquista –
BA,
Brazil
a
e-mail: sazevedo@fisica.ufpb.br
Received: 2 April 2013
Received in final form: 6 June 2013
Published online: 23 September 2013
In the present contribution we apply first principles calculations to investigate the electronic structures and stability of BN hydrogenated monolayers which include a substitutional carbon atom. For comparison, additional C hydrogenated structures are considered. The obtained results demonstrate that BN chair-like monolayers are more stable than boat-like configurations. It is found that the most stable structures present bond angles quite similar to the characteristic one observed for sp3 hybridization. Moreover, a net magnetic moment arises from the introduction of a substitutional carbon impurity. In addition, the results indicate that carbon substitutionals can induce a remarkable reduction of the work function.
Key words: Solid State and Materials
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag, 2013