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  |  English
引用本文格式: Zhang Fu-Lan. Theoretical study of the photovoltaic performance for 4, 7-bis(5-bromithien-2-yl)-2,1, 3-benzothiadiazole oligomers [J]. J. At. Mol. Phys., 2021, 38(3): 031003 (in Chinese) [张福兰. 4,7-二(5-溴噻吩-2-基)-2,1,3-苯并噻二唑低聚物光伏性能的理论研究 [J]. 原子与分子物理学报, 2021, 38(3): 031003]
 
4,7-二(5-溴噻吩-2-基)-2,1,3-苯并噻二唑低聚物光伏性能的理论研究
Theoretical study of the photovoltaic performance for 4, 7-bis(5-bromithien-2-yl)-2,1, 3-benzothiadiazole oligomers
摘要点击 87  全文点击 15  投稿时间:2020-05-02  修订日期:2020-05-11
查看全文  查看/发表评论  下载PDF阅读器
DOI编号   
中文关键词   4,7-二(5-溴噻吩-2-基) -2,1,3-苯并噻二唑  低聚物  光伏性能  密度泛函理论
英文关键词   4,7-bis(5-bromithien-2-yl)-2,1,3-benzothiadiazole  oligomer  photovoltaic performance  density functional theory
基金项目   
作者单位E-mail
张福兰 长江师范学院 cjsy0606@163.com 
中文摘要
    采用密度泛函理论中的广义梯度近似方法, 在PW91/DNP水平上研究了4,7-二(2-溴代噻吩-5-基)-2,1,3-苯并噻二唑(简称DT(Br)BT)的低聚合物(DT(Br)BT)n(n=1~6)的稳定构型、前线轨道和吸收光谱. 结果表明: 随着聚合度增加, (DT(Br)BT)n的聚合能增强, 前线轨道能隙变窄, 而且(DT(Br)BT)2和(DT(Br)BT)5-ring均为平面构型. 光谱分析表明: DT(Br)BT单体的最强吸收峰384 nm在紫外区; 当n=2~6时,(DT(Br)BT)n的吸收峰均发生红移, 而且环状聚合物红移程度不如链状聚合物红移程度大;(DT(Br)BT)2最强吸收峰757 nm在可见光区, 其余(DT(Br)BT)n(n=3~6)的最强吸收峰都在红外区. 通过比较稳定构型、前线轨道和吸收光谱表明, (DT(Br)BT)2和(DT(Br)BT)5-ring具有更好的光伏性能, 此研究结果对太阳能电池材料的发展具有潜在的指导意义.
英文摘要
    The stability structures, front orbitals and absorption spectrum of the low polymer (DT(Br)BT)n(n=1~6) for 4,7-di(2-bromothien-5-yl)-2,1,3-benzothiazole(DT(Br)BT for short) are investigated by density functional theory at the GGA/PW91/DNP level. The computational results show that the polymer energies gradually decreased and the energy gaps gradually becomes narrow with the increasing of the polymerization degree. Moreover, the (DT(Br)BT)2 and the (DT(Br)BT)5-ring are planar configurations. Spectral analysis showed that the strongest absorption peak of DT(Br)BT monomer was 384 nm in the ultraviolet region. When n=2~6, the absorption peak of the (DT(Br)BT)n were red-shifted, and the red-shifted of cyclic polymer was not as great as that of chain polymer. The strongest absorption peak of (DT(Br)BT)2 was 757 nm in the visible light region, while that of the (DT(Br)BT)n(n=3~6) were in the infrared region. The comparison of stable configuration, frontier orbital and absorption spectrum shows that the (DT(Br)BT)2 and the (DT(Br)BT)5-ring have good photovoltaic performance.The results presented potentially guide the strategic development of organic solar cell materials.

您是第 3694083 位访客
版权所有 @ 2006《原子与分子物理学报》编辑部
通讯地址:四川省成都市四川大学原子与分子物理研究所   邮编:成都 610065
电话:QQ: 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