https://doi.org/10.1140/epjb/e2009-00043-5
Electronic structure of defects in a boron nitride monolayer
1
Departamento de Física, Universidade Estadual de Feira de Santana km-03, BR-116 Norte, 44031-460, Feira de Santana, BA, Brazil
2
Coordenação de Engenharia Elétrica, CEFET-BA, Av. Amazonas 3150, 45030-220, Vitória da Conquista, BA, Brazil
3
Grupo de Física de Superfícies e Materiais, Instituto de Física, Universidade Federal da Bahia, 40210-340, Salvador, BA, Brazil
Corresponding author: a sazevedo@uefs.br
Received:
28
August
2008
Revised:
January
1900
Published online:
14
February
2009
We investigate, using first-principles calculations, the electronic structure of substitutional and vacancy defects in a boron nitride monolayer. We found that the incorporation of a substitutional carbon atom induces appreciable modification on the electronic properties, when compared to a non-defective boron nitride sheet. The incorporation of substitutional carbon impurity also induces a significant reduction of the work function. In addition, we found that defects introduce electronic states in the energy-gap region, with strong impact on the optical properties of the material. The calculation results indicate that spin polarization is obtained when substitutional impurities or vacancy defects are introduced in the structure
PACS: 71.20.Tx – Fullerenes and related materials; intercalation compounds / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections / 73.22.-f – Electronic structure of nanoscale materials: clusters, nanoparticles, nanotubes, and nanocrystals
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2009
