Opto-electrical and density functional theory analysis of poly (2,7-carbazole-alt-thieno[3,4-c]pyrrole-4,6-dione) and photovoltaic behaviors of bulk heterojunction structure

Kwan Wook Song; Min Hee Choi; Jang Yong Lee; Doo Kyung Moon

Journal of Industrial and Engineering Chemistry, Vol.20, No.1, 290-296, January, 2014

DOI10.1016/j.jiec.2013.03.035 Export Citation

Opto-electrical and density functional theory analysis of poly (2,7-carbazole-alt-thieno[3,4-c]pyrrole-4,6-dione) and photovoltaic behaviors of bulk heterojunction structure

Kwan Wook Song, Min Hee Choi, Jang Yong Lee¹, and Doo Kyung Moon^†

Department of Materials Chemistry and Engineering, Konkuk University, 1 Hwayang-dong, Gwangjin-gu, Seoul 143-701, Republic of Korea
¹Energy Materials Research Center, Korea Research Institute of Chemical Technology, P.O. Box 107, Yuseong, Daejeon 305-600, Republic of Korea

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To increase open-circuit voltage (Voc), we introduced thieno[3,4-c]pyrrole-4,6-dione (TPD) moieties which has unsubstituted and substituted thiophene spacers. Poly(2,7-carbazole-alt-TPD) derivatives, namely PCDTTPD and PCDHTTPD, were copolymerized with 2,7-carbazole through Suzuki coupling reaction. An increase in the molecular weight and a decrease in the highest occupied molecular orbital (HOMO) energy level are confirmed. Steric hindrance caused by rotational dynamics was measured by density functional theory calculation. When the resulting polymers, PCDHTTPD, were used to fabricate a bulk heterojunction device with PC71BM, Voc increased to 0.84 V, whereas the short-circuit current density (Jsc) decreased to 0.93 mA/cm2 because of poor charge dissociation.

Keywords:Organic photovoltaics(OPVs);Thieno[3,4-c]pyrrole-4,6-dione(TPD);Unsubstituted and substituted thiophene;spacers;Density functional theory analysis

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