首 页  |  期刊简介  |  投稿须知  |  专家审稿  |  编者登陆  |  公告信息  |  联系我们
 
太阳能电池中具有D-A-π-A型有机染料分子的理论研究
Theoretical Study of D-A-π-A organic dye molecules in Dye-sensitized Solar Cells
摘要点击 84  全文点击 23  投稿时间:2017-09-28  修订日期:2017-10-23
查看全文  查看/发表评论  下载PDF阅读器
DOI编号  
中文关键词   染料敏化太阳能电池  密度泛函理论  D-A-π-A构型  电荷转移
英文关键词   Dye-Sensitized Solar Cells  Density Functional Theory  D-A-π-A  Charge transfer
基金项目   
作者单位E-mail
罗瑶 淮北师范大学化学与材料科学学院  
邓庆华 淮北师范大学化学与材料科学学院  
苗体方 淮北师范大学化学与材料科学学院 miaotifang@163.com 
何向奎 淮北师范大学化学与材料科学学院  
顾从政 淮北师范大学化学与材料科学学院  
中文摘要
    用密度泛函理论,对具有D-A-π-A型两个有机染料分子WS-3和WS-4进行了优化,获得了WS-3和WS-4的稳定结构。为了研究WS-3、WS-4和TiO2之间的光电转化性质,用对接软件把WS-3、WS-4和TiO2结合在一起,获得WS-3TiO2和WS-4TiO2的几何结构,然后,对WS-3TiO2和WS-4TiO2的结构进一步优化,获得稳定的WS-3TiO2和WS-4TiO2的基态和激发态结构。最后,计算了WS-3、WS-4、WS-3TiO2、WS-4TiO2前线分子轨道能级,并分析了TiO2的静电荷,计算结果和实验吻合较好,希望这些研究结果为设计这类化合物提供理论参考。
英文摘要
    Geometry optimization of two organic dye molecules WS-3 and WS-4 with D-A-π-A type was carried out by density functional theory, and the stable structures of WS-3 and WS-4 were obtained. In order to study the properties of photoelectric conversion between WS-3, WS-4 and TiO2,WS-3 and WS-4 were docked with TiO2using the docking software, and WS-3TiO2 and WS-4TiO2 were obtained. Then the structures of WS-3TiO2 and WS-4TiO2 were optimized further, and stable structures of WS-3TiO2 and WS-4TiO2in the ground state and in the excited state were obtained. Finally, frontier molecular orbitals ofWS-3, WS-4, WS-3TiO2and WS-4TiO2were computed and net charges of TiO2were analyzed. The calculated results are in good agreementwith the experimental results. We hope some results obtained may be useful as theoretical references for designing this kind of compounds.

您是第 2909941 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市武侯区四川大学收发服务中心378号信箱   邮编:610065
电话:3094757965  传真:  E-mail:jamp@scu.edu.cn
本系统由北京勤云科技发展有限公司设计