Journal
EUROPEAN PHYSICAL JOURNAL B
Volume 67, Issue 4, Pages 507-512Publisher
SPRINGER
DOI: 10.1140/epjb/e2009-00043-5
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Funding
- CNPq (Conselho Nacional de Desenvolvimento Cientifico e Tecnologico - Brazil)
- FAPESB (Fundacao de Amparo a Pesquisa do Estado da Bahia)
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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.
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