Search

Article

x

留言板

尊敬的读者、作者、审稿人, 关于本刊的投稿、审稿、编辑和出版的任何问题, 您可以本页添加留言。我们将尽快给您答复。谢谢您的支持!

姓名
邮箱
手机号码
标题
留言内容
验证码

First-principles study on the sensitization of small molecule adsorbed on ZnO nanowire

Wang Le Liu Yang Xu Guo-Tang Li Xiao-Yan Dong Qian-Min Huang Jie Liang Pei

First-principles study on the sensitization of small molecule adsorbed on ZnO nanowire

Wang Le, Liu Yang, Xu Guo-Tang, Li Xiao-Yan, Dong Qian-Min, Huang Jie, Liang Pei
PDF
Get Citation
Metrics
  • Abstract views:  1943
  • PDF Downloads:  839
  • Cited By: 0
Publishing process
  • Received Date:  07 December 2011
  • Accepted Date:  31 December 2011
  • Published Online:  20 March 2012

First-principles study on the sensitization of small molecule adsorbed on ZnO nanowire

    Corresponding author: Liang Pei, liangpei20002@gmail.com
  • 1. College of Optics and Electronic Science and Technology, China Jiliang University, Hangzhou 310018, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant Nos. 61006051, 61177050), the Key Industrial Program of Zhejiang Province, China (Grant No. 2009C11032), the Key Program of Natural Science Foundation of Zhejiang Province, China (Grant No. Z1110222), and the Natural Science Foundation of Zhejiang Province, China (Grant Nos. Y1100575, Y6100244).

Abstract: The electronic properties of the ZNWs (ZnO nanowire) as one of important part of novel SC (solar cells) are very important, which can greatly affect the performance of the SC. Based on the density function theory combined with the plane-wave ultra soft pseudo-potential method, the structures, the adsorption energies and the electronic structures of the C2H6O (ethanol), C6H5FS (4-fluoro-benzenethiol), C7HF7FS (2, 3, 5, 6- tetrafluoro-4-(trifluoromethyl) benzenethiol) clusters adsorbed (0001) hexangular ZNWs are calculated. Firstly, the most stable configuration is found out from different adsorbed ones based on the principle of lowest energy by calculating their total energy. The results also indicate that C7HF7FS adsorption is energetically favorable. Then, the densities of state and the electronic structures of different adsorbed systems are calculated. Furthermore, the mechanism for adjusting the band-gap of the absorbed system is investigated and the results indicate that the chemical modification of ZNWs with the small molecule groups results in little change in the electronic property of the system. Meanwhile, charge transfer takes place to a certain extent between the C7H7FS and C6H5FS.

Reference (22)

Catalog

    /

    返回文章
    返回