氮杂对有机光伏电池活性材料极性的调控
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- 英文论文题名：The Regulation of Aza for The Olarity of Organic Photovoltaic Active Material
- 论文作者：潘杰 ; 孙光延
- 英文论文作者：Jie Pan ; Guang-Yan Sun ; Department of Chemistry ; Faculty of Science ; Yanbian University
- 年：2016
- 作者机构：延边大学理学院化学系;
- 论文关键词：有机太阳能电池 ; 非富勒烯小分子受材料 ; 吡咯并吡咯二酮 ; 密度泛函理论
- 会议召开时间：2016-07-01
- 会议录名称：中国化学会第30届学术年会摘要集-第十八分会：电子结构理论方法的发展与应用
- 语种：中文
- 分类号：TM914.4
- 学会代码：ZGHY
- 会议名称：中国化学会第30届学术年会-第十八分会 ; 电子结构理论方法的发展与应用
- 会议地点：中国辽宁大连
- 主办单位：中国化学会
- 学会名称：中国化学会
- 页数：1
- 文件大小：360k
- 原文格式：D
- 会议级别：全国
摘要
有机聚合物受体材料由于具有重量轻、成本低、能级可调等优点引起了人们的广泛关注,目前在本体异质节器件中得到了广泛应用。~([1])我们针对以吡咯并吡咯二酮(DPP)为基础的共轭聚合物进行了理论研究,通过改变分子结构,实现了本体异质结太阳能电池中供体材料到受体材料的转化。采用密度泛函理论对研究体系的开路电压(V_(oc))、能量驱动力(ΔE_(L-L))、吸收光谱等性质进行了系统的计算和研究,同时还通过跃迁密度矩阵(TDM)和电荷密度差(CDD)对分子内的电荷转移进行了分析。结果表明,氮原子的引入改善了分子的吸收,并降低了分子的HOMO和LUMO能级,因此改善了电子的注入能力。另外强吸电子基团的引入调节了π离域,提高了载流子的传输速率,从理论上预测了所设计的分子作为高性能光电材料的可能。
Organic polymer acceptor have caused the extensive concern because of their light weight, low-cost, adjustable energy level and so on, so far have already obtained the breakthrough in the bulk heterojunction devices.We researched the conjugated polymer based on DPP, and transfered donor materials into acceptor materials by changing structures.We calculated open circuit photovoltage(V_(oc), energy driving force(ΔE_(L-L)),absorption spectrum and so on by density functional theory(DFT).we also studied the intramolecular charge by transition density matrix(TDM) and charge density difference(CDD).It shows that the introduction of nitrogen improves the absorption intensity and reduces the HOMO and LUMO levels of molecules, thus improves the ability of electron injections.In addition, the introduction of strong electron withdrawing group improved the electronic delocalisation along π-backbone, improved carrier transport efficiency, and predicted theoretically all designed molecules may be used as high performance photovoltaic materials.
Organic polymer acceptor have caused the extensive concern because of their light weight, low-cost, adjustable energy level and so on, so far have already obtained the breakthrough in the bulk heterojunction devices.We researched the conjugated polymer based on DPP, and transfered donor materials into acceptor materials by changing structures.We calculated open circuit photovoltage(V_(oc), energy driving force(ΔE_(L-L)),absorption spectrum and so on by density functional theory(DFT).we also studied the intramolecular charge by transition density matrix(TDM) and charge density difference(CDD).It shows that the introduction of nitrogen improves the absorption intensity and reduces the HOMO and LUMO levels of molecules, thus improves the ability of electron injections.In addition, the introduction of strong electron withdrawing group improved the electronic delocalisation along π-backbone, improved carrier transport efficiency, and predicted theoretically all designed molecules may be used as high performance photovoltaic materials.
引文
1.Serap,G.,N.Helmut,and S.Niyazi Serdar,Conjugated polymer-based organic solar cells.Cheminform,2007.38(31):p.1324-38.