| 外电场调控二维共价有机框架的能带结构 |
| Tunable Band Gap of 2D Covalent Organic Framework by External Electric Field |
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| 摘要: 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. |
| 关键词: 共价有机框架结构 电场 密度泛函理论 |
| 基金项目: 国家自然科学基金(No.20906081; No.21136001; No.21176221; No.21101137)浙江省自然科学基金(No. R4110345)高校新世纪人才基金(No.NCET-10-0979)资助项目. |
| Abstract: The effect of directional electric field on the band gap of NiPc-COF was studied based on Density Functional Theory (DFT) calculations. The results indicate that electric field along [100] can effectively affect the electronic structure of NiPc-COF and result in the band gap of 0.22 eV at the electric field (EF) of 3.09 V·nm-1. Furthermore, both electronic structure and frontier orbits, coupled with Mülliken charge population, reveal that the polarization of charge density along [100] direction leads to the split of some degenerate orbits resulting in the decrease of band gap. |
| Keywords: COFs electric field density functional theory |
| 投稿时间：2012-02-13 修订日期：2012-06-20 |
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| 顾瑛,庄桂林,王建国.外电场调控二维共价有机框架的能带结构[J].无机化学学报,2012,28(12):2587-@. |
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