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基于第一性原理密度泛函理论,研究了加不同方向电场对NiPc-COF能带结构的影响。结果显示:沿[100]晶向的电场能够有效影响NiPc-COF的电子结构,在3.09 V.nm-1的电场下NiPc-COF的能带降到了0.22 eV。此外,分别从电子结构、前线轨道和Mülliken电荷方面的分析进一步研究了电场对NiPc-COF的作用,结果表明沿[100]方向电荷密度的极化导致一些简并轨道的分裂从而降低了NiPc-COF的能带。
Based on the first-principle density functional theory, the effect of different direction electric fields on the band structure of NiPc-COF was studied. The results show that the electric field along [100] direction can effectively influence the electronic structure of NiPc-COF. The band gap of NiPc-COF is reduced to 0.22 eV under the electric field of 3.09 V.nm-1. In addition, the effect of electric field on NiPc-COF is further studied by analyzing the electronic structure, frontier orbital and Mülliken charge, respectively. The results show that the polarization of charge density along the [100] direction leads to the splitting of some degenerate orbits and the decrease of NiPc- COF band.