Designing and synthesizing high-performable electron donor materials are very important for fabricating organic solar cell devices with high power conversion efficiency （PCE）. In this work, quantum chemical and mole...Designing and synthesizing high-performable electron donor materials are very important for fabricating organic solar cell devices with high power conversion efficiency （PCE）. In this work, quantum chemical and molecular dynamics calculations coupled with the Marcus-Hush charge transfer model were used to investigate the photovoltaic properties of 4Cl-BPPQ/PC61BM. Results reveal that 4Cl-BPPQ/PCrlBM system theoretically possesses a large open-circuit voltage （1.29 V）, high fill factor （0.90）, and over 9% PCE. Moreover, calculations also reveal that the 4Cl-BPPQ/PC61BM system has a middle-sized exciton binding energy （0.492 eV）, but relatively small charge-dissociation and charge-recombination reorganization energies （0.345 eV and 0.355 eV）. Based on the 4CI-BPPQ/PC61BM complex, the charge-dissociation rate constant, kdis, is estimated to be as large as 6.575× 10^12 s^-1, while the charge-recombination one, krec, is very small （〈 1.0 s^-1） under the same condition due to the very small driving force （AGree=-1.900 eV）. In addition, by means of an amorphous cell containing one hundred 4C1-BPPQ molecules, the hole carrier mobility of 4CI-BPPQ solid is estimated as high as 3.191 × 10^-3 cm^2·V^-1·s^-1. In brief, our calculation shows that 4Cl-BPPQ/PC61BM system is a very promising organic solar cell system, and is worth of making further device research by experiments.展开更多
基金This work was supported by the National Natural Science Foundation of China （No.21373132, No.21502109, No.21603133）, the Education Department of Shmunxi Provincial Government Research Projects （No.16JK1142, No.16JK1134）, and the Scientific Research Foundation of Shaanxi University of Technology for Recruited Talents （No.SLGKYQD2-13, No.SLGKYQD2-10, No.SLGQD14-10）.
基金This work was supported by the National Natural Science Foundation of China （Nos. 21373132, 21502109）, and the Doctor Research Start Foundation of Shaanxi University of Technology （Nos. SLGKYQD2-13, SLGKYQD2-10, SLGQD14-10）, and the Education Department of Shaanxi Provincial Gov- ernment Research Projects （No. 16JK1142）.
文摘Designing and synthesizing high-performable electron donor materials are very important for fabricating organic solar cell devices with high power conversion efficiency （PCE）. In this work, quantum chemical and molecular dynamics calculations coupled with the Marcus-Hush charge transfer model were used to investigate the photovoltaic properties of 4Cl-BPPQ/PC61BM. Results reveal that 4Cl-BPPQ/PCrlBM system theoretically possesses a large open-circuit voltage （1.29 V）, high fill factor （0.90）, and over 9% PCE. Moreover, calculations also reveal that the 4Cl-BPPQ/PC61BM system has a middle-sized exciton binding energy （0.492 eV）, but relatively small charge-dissociation and charge-recombination reorganization energies （0.345 eV and 0.355 eV）. Based on the 4CI-BPPQ/PC61BM complex, the charge-dissociation rate constant, kdis, is estimated to be as large as 6.575× 10^12 s^-1, while the charge-recombination one, krec, is very small （〈 1.0 s^-1） under the same condition due to the very small driving force （AGree=-1.900 eV）. In addition, by means of an amorphous cell containing one hundred 4C1-BPPQ molecules, the hole carrier mobility of 4CI-BPPQ solid is estimated as high as 3.191 × 10^-3 cm^2·V^-1·s^-1. In brief, our calculation shows that 4Cl-BPPQ/PC61BM system is a very promising organic solar cell system, and is worth of making further device research by experiments.
基金The project was supported by the National Natural Science Foundation of China(21373132,21502109)Doctor Research Start Foundation of Shaanxi University of Technology,China(SLGKYQD2-13,SLGKYQD2-10,SLGQD14-10)Education Department of Shaanxi Provincial Government Research Projects,China(16JK1142)~~
