取代基团对太阳能电池电子受体材料石墨烯衍生物导电性的影响

南京大学学报(自然科学版) ›› 2018, Vol. 54 ›› Issue (2): 413–.

取代基团对太阳能电池电子受体材料石墨烯衍生物导电性的影响

丁男菊1*，牛孟霄2，张超智2*

出版日期:2018-03-31 发布日期:2018-03-31
作者简介:1.无锡科技职业学院电子技术学院，无锡，214028；
2.南京信息工程大学环境科学与工程学院，南京，210044
基金资助:
基金项目：教育部留学回国启动基金(2013S010)，国家自然科学基金(11305091)
收稿日期：2017－11－09
*通讯联系人，E－mail：7899812@qq.com，chzhzhang@sohu.com

Effect of substituent groups at graphene derivatives used as electron acceptors of solar cells on their electroconductivity

Ding Nanju1*，Niu Mengxiao2，Zhang Chaozhi2*

Online:2018-03-31 Published:2018-03-31
About author:1．Wuxi Vocational College of Science and Technology，Wuxi，214028，China；
2．Nanjing University of Information Science and Technology，Nanjing，210044，China

摘要/Abstract

摘要： 设计含有F，Cl，Br，OH，SO3H，NO2，COOH，CN或CF3取代基团的石墨烯衍生物的结构模型，研究有机太阳能电池电子受体材料石墨烯衍生物的导电性. 使用Gaussian09软件，采用密度泛函理论计算方法在B3LYP/6－31G(d)水平上，优化取代石墨烯的空间结构，计算取代石墨烯的电荷分布，考察各取代石墨烯的带隙和打开狄拉克点的难易. 结果表明：在取代石墨烯接收一个电子前后，含有Br，SO3H，CF3或CN基团的取代石墨烯比含有F，OH，NO2，Cl或COOH基团的取代石墨烯均具有更好的导电性，含有Br，CN或CF3基团的取代石墨烯打开狄拉克点相对比较容易. 因此，含有Br，CN或CF3基团的取代石墨烯是较好的有机太阳能电池电子导电材料，其中Br取代石墨烯是最优的导电材料．

Abstract: A molecular model of substituted graphene containing F，Cl，Br，OH，SO3H，NO2，COOH，CN or CF3 groups was designed to study the conductivity of electron acceptors in organic solar cells. Structures of these substituted graphenes were optimized by the density functional theory(DFT)calculations using Gaussian09 software at the B3LYP/6－31G(d)level. Their charge distribution was acquired from output files. Bandgap values and Dirac points of the substituted graphenes were studied. The calculation results suggested that electroconductivities of the substituted graphenes containing Br，SO3H，CN，or CF3 would be better than corresponding other substituted graphenes containing F，Cl，OH，NO2 or COOH，with or without an accepted electron. Moreover，the Dirac points of the substituted graphenes containing Br，CN or CF3 groups would be more easily opened than the other substituted graphenes. Therefore，the substituted graphenes containing Br，CN or CF3 groups would be better electronic conductive materials for organic solar cells. Moreover，Br substituted graphene would be the best conductive materials among these substituted graphenes.

丁男菊1*，牛孟霄2，张超智2*. 取代基团对太阳能电池电子受体材料石墨烯衍生物导电性的影响[J]. 南京大学学报(自然科学版), 2018, 54(2): 413–.

Ding Nanju1*，Niu Mengxiao2，Zhang Chaozhi2*. Effect of substituent groups at graphene derivatives used as electron acceptors of solar cells on their electroconductivity[J]. Journal of Nanjing University(Natural Sciences), 2018, 54(2): 413–.

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