TY - GEN
T1 - Theoretical study on electronic structures and spectroscopic properties of indene-C60 monoadduct (ICMA)
AU - Xu, Zhanchun
AU - Zhang, Hongsen
AU - Li, Zhe
AU - Yang, Xueshun
AU - Zhang, Gang
PY - 2012
Y1 - 2012
N2 - ICMA and its derivatives, high performance acceptor of polymer solar cells, have received most attention in experimental and theoretical studies. In this work, we calculated electronic structures and spectroscopic properties of the ICMA by density functional theory (DFT) using B3LYP method. The geometrical structure data show that indene has little influence on C60. In comparison with [6,6]-phenyl C61-butyric acid methyl ester (PCBM), It was proved theoretically that ICMA possesses a better photovoltaic performance and higher LUMO energy level. ICMA and its derivatives could be a promising new acceptor which further improve the power conversion efficiency of the high performance polymer solar cells. The research indicates that the frontier molecular orbital are mainly localized on the C60 sphere, which shows carbon number of cage is an important factor leading to the change of optical and electrical properties. The present study provides theoretical supporting for further application of the ICMA and its derivatives in molecular design and structure-activity relationships research.
AB - ICMA and its derivatives, high performance acceptor of polymer solar cells, have received most attention in experimental and theoretical studies. In this work, we calculated electronic structures and spectroscopic properties of the ICMA by density functional theory (DFT) using B3LYP method. The geometrical structure data show that indene has little influence on C60. In comparison with [6,6]-phenyl C61-butyric acid methyl ester (PCBM), It was proved theoretically that ICMA possesses a better photovoltaic performance and higher LUMO energy level. ICMA and its derivatives could be a promising new acceptor which further improve the power conversion efficiency of the high performance polymer solar cells. The research indicates that the frontier molecular orbital are mainly localized on the C60 sphere, which shows carbon number of cage is an important factor leading to the change of optical and electrical properties. The present study provides theoretical supporting for further application of the ICMA and its derivatives in molecular design and structure-activity relationships research.
UR - http://www.scopus.com/inward/record.url?scp=84868374216&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84868374216&partnerID=8YFLogxK
U2 - 10.4028/www.scientific.net/AMR.535-537.1287
DO - 10.4028/www.scientific.net/AMR.535-537.1287
M3 - Conference contribution
AN - SCOPUS:84868374216
SN - 9783037854464
T3 - Advanced Materials Research
SP - 1287
EP - 1290
BT - Advanced Engineering Materials II
T2 - 2nd International Conference on Advanced Engineering Materials and Technology, AEMT 2012
Y2 - 6 July 2012 through 8 July 2012
ER -