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理论上对ZnO能带的计算一般采用局域密度近似(LDA),而该方法得到的带隙结果却被严重的低估了。在本文中,我们在密度泛函理论的LDA近似的框架下,通过第一性原理GW近似(GWA)对ZnO的能带进行了修正。在LDA和GWA计算中,将Zn3d电子作为价电子,LDA结果表明ZnO是一种直接带隙半导体,同时讨论了LDA和GWA计算得到的能带之间的差异。
In theory, the calculation of the ZnO band generally adopts the local density approximation (LDA), and the band gap result obtained by this method is seriously underestimated. In this paper, we modify the bandgap of ZnO by the first-principle GW approximation (GWA) under the LDA approximation of density functional theory. In the calculation of LDA and GWA, Zn3d electron is taken as the valence electron, LDA results show that ZnO is a kind of direct band gap semiconductor, and the differences between the energy bands calculated by LDA and GWA are discussed.