Designing and fabricating high-performance photovoltaic devices have remained a major challenge in organic solar cell technologies. In this work, the photovoltaic performances of BTBPD-PC61BM system were theoretically...Designing and fabricating high-performance photovoltaic devices have remained a major challenge in organic solar cell technologies. In this work, the photovoltaic performances of BTBPD-PC61BM system were theoretically investigated by means of density functional theory calculations coupled with the Marcus charge transfer model in order to seek novel photovoltaic systems. Moreover, the hole-transfer properties of BTBPD thin-film were also studied by an amorphous cell with 100 BTBPD molecules. Results revealed that the BTBPD- PC61BM system possessed a middle-sized open-circuit voltage of 0.70 V, large short-circuit current density of 16.874 mA/cm2, large fill factor of 0.846, and high power conversion effi- ciency of 10%. With the Marcus model, the charge-dissociation rate constant was predicted to be as fast as 3.079×10^13 s^-1 in the BTBPD-PC61BM interface, which was as 3-5 orders of magnitude large as the decay （radiative and non-radiative） rate constant （108-10^10 s^-1）, indicating very high charge-dissociation efficiency （-100%） in the BTBPD-PC61BM system. Furthermore, by the molecular dynamics simulation, the hole mobility for BTBPD thin-film was predicted to be as high as 3.970× 10^-3 cm^2V^-1s^-1, which can be attributed to its tight packing in solid state.展开更多
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
We assembled a ternary blend bulk heterojunction polymer solar cell(PSCs) containing P3HT(donor) and PC61BM(acceptor) incorporated with a small molecule oligomer, dihexyl-quaterthiophene(DH4T) as a third component. By...We assembled a ternary blend bulk heterojunction polymer solar cell(PSCs) containing P3HT(donor) and PC61BM(acceptor) incorporated with a small molecule oligomer, dihexyl-quaterthiophene(DH4T) as a third component. By optimizing the contents of DH4 T, we increased the power conversion efficiency of ternary P3HT:DH4T:PC61BM PSCs to 4.17% from 3.44% of binary P3HT:PC61BM PSCs under AM 1.5 G of 100 m W/cm2 intensity. The major improvement is from the increase of the short circuit current and fill factor that is due to the increased light absorption at short wavelength, the balanced charge carrier transportation and the enhanced hole evacuation by a DH4T-enriched layer at the anode interface. In this work, we demonstrated that the efficiency of the PSCs can be enhanced by using low-bandgap conjugated polymer and its oligomer as donors and fullerene derivatives as acceptors.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）.
文摘Designing and fabricating high-performance photovoltaic devices have remained a major challenge in organic solar cell technologies. In this work, the photovoltaic performances of BTBPD-PC61BM system were theoretically investigated by means of density functional theory calculations coupled with the Marcus charge transfer model in order to seek novel photovoltaic systems. Moreover, the hole-transfer properties of BTBPD thin-film were also studied by an amorphous cell with 100 BTBPD molecules. Results revealed that the BTBPD- PC61BM system possessed a middle-sized open-circuit voltage of 0.70 V, large short-circuit current density of 16.874 mA/cm2, large fill factor of 0.846, and high power conversion effi- ciency of 10%. With the Marcus model, the charge-dissociation rate constant was predicted to be as fast as 3.079×10^13 s^-1 in the BTBPD-PC61BM interface, which was as 3-5 orders of magnitude large as the decay （radiative and non-radiative） rate constant （108-10^10 s^-1）, indicating very high charge-dissociation efficiency （-100%） in the BTBPD-PC61BM system. Furthermore, by the molecular dynamics simulation, the hole mobility for BTBPD thin-film was predicted to be as high as 3.970× 10^-3 cm^2V^-1s^-1, which can be attributed to its tight packing in solid state.
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)~~
基金financially supported by the National Natural Science Foundation of China(21374120)support by 100 Talents Program of the Chinese Academy of Sciences
文摘We assembled a ternary blend bulk heterojunction polymer solar cell(PSCs) containing P3HT(donor) and PC61BM(acceptor) incorporated with a small molecule oligomer, dihexyl-quaterthiophene(DH4T) as a third component. By optimizing the contents of DH4 T, we increased the power conversion efficiency of ternary P3HT:DH4T:PC61BM PSCs to 4.17% from 3.44% of binary P3HT:PC61BM PSCs under AM 1.5 G of 100 m W/cm2 intensity. The major improvement is from the increase of the short circuit current and fill factor that is due to the increased light absorption at short wavelength, the balanced charge carrier transportation and the enhanced hole evacuation by a DH4T-enriched layer at the anode interface. In this work, we demonstrated that the efficiency of the PSCs can be enhanced by using low-bandgap conjugated polymer and its oligomer as donors and fullerene derivatives as acceptors.
