Citation: GU Ying, ZHUANG Gui-Lin, WANG JIAN-Guo. Tunable Band Gap of 2D Covalent Organic Framework by External Electric Field[J]. Chinese Journal of Inorganic Chemistry, ;2012, 28(12): 2587-2592. shu

Tunable Band Gap of 2D Covalent Organic Framework by External Electric Field

1.
College of Chemical Engineering and Materials Science, Zhejiang University of Technology, Hangzhou 310032, China

Corresponding author: ZHUANG Gui-Lin, WANG JIAN-Guo,
Received Date: 13 February 2012
Available Online: 20 June 2012
Fund Project: 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. (No. R4110345)高校新世纪人才基金(No.NCET-10-0979)

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.
- COFs;electric field;density functional theory
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沈阳化工大学材料科学与工程学院沈阳 110142