Hydrogenated BN monolayers: A first principles study |
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Authors: | Email author" target="_blank">S?AzevedoEmail author JR?Kaschny |
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Institution: | 1.Departamento de Física, CCEN, Universidade Federal da Paraíba,Jo?o Pessoa,Brazil;2.Federal da Bahia, Campus Vitória da Conquista, Av. Amazonas 3150,Vitória da conquista,Brazil |
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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 s p 3 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. |
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