空位浓度对纤锌矿BN电子结构和 光学性质影响的第一性原理研究.

In this paper, the electronic structure and optical properties of vacancy defect wurtzite BN are studied based on the first principle calculation. Hence we spoke on the calculated energy band structure and density of states, it turns out that the impurity level appears near the Fermi level due to the lack of B and N in the defect system. Compared with the intrinsic system, with the increase of vacancy concentration, the impurity energy levels become more and the transition energy decreases. The density of states of wurtzite BN with N vacancy defect generally moves to the low energy region, and the energy level is significantly higher than that of wurtzite BN with B vacancy defect. From the analysis of complex dielectric function and optical absorption spectrum, it is found that the absorption of wurtzite BN in the visible region gradually increases with the increase of vacancy concentration. In particular, B22N24 has better absorption effect in the visible region. [ABSTRACT FROM AUTHOR]