Eur. Phys. J. B (2013) 86: 395
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

Abstract

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.