The mp2/6-31＋＋g^＊＊//b3lyp/6-31＋＋g^＊＊ method has been employed to study the proton transfer mechanism in 4H2O-glycine complexes（4W-G）.Compared with bare glycine the four-water hydrated neutral glycine comple...The mp2/6-31＋＋g^＊＊//b3lyp/6-31＋＋g^＊＊ method has been employed to study the proton transfer mechanism in 4H2O-glycine complexes（4W-G）.Compared with bare glycine the four-water hydrated neutral glycine complexes（4W-GN） can turn into the corresponding zwitterionic glycine（4W-GZ） through proton transfer.The most stable conformation of 4W-GZ has a ＂double water-chain＂ structure and is more stable than its corresponding precursor 4W-GN by 0.97 KJ/mol though it is less stable than the most stable 4W-GN by 7.80 KJ/mol.It is a spontaneous reaction to form the most stable conformation of 4W-GZ,and the potential barrier is only 1.97 KJ/mol,so the probability of this reaction is very high and the most stable 4W-GZ may be detected in experiment or in the early stage of experiment.展开更多
Two benzo[1,2-b:4,5-b￠]dithiophene(BDT)-based small molecule(SM) donor materials with identical conjugated backbones but different substitution groups, named as DRTB-O and DRTB-T, were well explored to demonstrate th...Two benzo[1,2-b:4,5-b￠]dithiophene(BDT)-based small molecule(SM) donor materials with identical conjugated backbones but different substitution groups, named as DRTB-O and DRTB-T, were well explored to demonstrate the influence of the replacement of alkoxy with alkylthienyl on their photovoltaic properties in fullerene-based and fullerene-free organic solar cells(OSCs). The study shows that the two SM donors possess similar absorption spectra and energy levels but different crystalline structures in solid films. The carrier transport property and phase separation morphologies of the blend films have also been fully investigated.By employing PC71 BM as the acceptor, the power conversion efficiency(PCE) of DRTB-O:PC71BM and DRTB-T:PC71BM based devices were 4.91% and 7.08%, respectively. However, by blending with IDIC, the two SM donors exhibited distinctly different photovoltaic properties in fullerene-free OSCs, and the PCE of DRTB-O:IDIC and DRTB-T:IDIC based devices were 0.15% and9.06%, respectively. These results indicate that the replacement of alkoxyl with alkylthienyl in designing SM donor materials plays an important role in the application of fullerene-free OSCs.展开更多
An A-D-A-type small molecule, DCF-2HT, was synthesized using fluorene as the central block and 2- （2,3-dihydro-3-oxo- 1H-inden- 1-ylidene）propanedinitrile as the end groups, with one hexyl-substituted thiophene as a...An A-D-A-type small molecule, DCF-2HT, was synthesized using fluorene as the central block and 2- （2,3-dihydro-3-oxo- 1H-inden- 1-ylidene）propanedinitrile as the end groups, with one hexyl-substituted thiophene as a n bridge, for use as an acceptor material in organic solar cells. Devices based on DCF-2HT and the polymer donors PBDB-T or PTB7-Th were fabricated and optimized. Power conversion efficiencies of 5.71% and 4.83% were obtained for PBDB-T： DCF-2HT- and PTB7-Th： DCF-2HT-based devices, respectively.展开更多
基金Project supported by the Fund of Education Committee of Hebei Province (No. Z2007205)the Application & Theoretical Foundation of Tangshan (No. 06234501A-10)
文摘The mp2/6-31＋＋g^＊＊//b3lyp/6-31＋＋g^＊＊ method has been employed to study the proton transfer mechanism in 4H2O-glycine complexes（4W-G）.Compared with bare glycine the four-water hydrated neutral glycine complexes（4W-GN） can turn into the corresponding zwitterionic glycine（4W-GZ） through proton transfer.The most stable conformation of 4W-GZ has a ＂double water-chain＂ structure and is more stable than its corresponding precursor 4W-GN by 0.97 KJ/mol though it is less stable than the most stable 4W-GN by 7.80 KJ/mol.It is a spontaneous reaction to form the most stable conformation of 4W-GZ,and the potential barrier is only 1.97 KJ/mol,so the probability of this reaction is very high and the most stable 4W-GZ may be detected in experiment or in the early stage of experiment.
基金supported by the Ministry of Science and Technology of China (2014CB643501)the National Natural Science Foundation of China (21325419, 51373181, 91333204, 91633301)
文摘Two benzo[1,2-b:4,5-b￠]dithiophene(BDT)-based small molecule(SM) donor materials with identical conjugated backbones but different substitution groups, named as DRTB-O and DRTB-T, were well explored to demonstrate the influence of the replacement of alkoxy with alkylthienyl on their photovoltaic properties in fullerene-based and fullerene-free organic solar cells(OSCs). The study shows that the two SM donors possess similar absorption spectra and energy levels but different crystalline structures in solid films. The carrier transport property and phase separation morphologies of the blend films have also been fully investigated.By employing PC71 BM as the acceptor, the power conversion efficiency(PCE) of DRTB-O:PC71BM and DRTB-T:PC71BM based devices were 4.91% and 7.08%, respectively. However, by blending with IDIC, the two SM donors exhibited distinctly different photovoltaic properties in fullerene-free OSCs, and the PCE of DRTB-O:IDIC and DRTB-T:IDIC based devices were 0.15% and9.06%, respectively. These results indicate that the replacement of alkoxyl with alkylthienyl in designing SM donor materials plays an important role in the application of fullerene-free OSCs.
基金supported by the Ministry of Science and Technology(2014CB643502 and 2016YFA0200200)the National Natural Science Foundation of China(21404060 and 91433101)
文摘An A-D-A-type small molecule, DCF-2HT, was synthesized using fluorene as the central block and 2- （2,3-dihydro-3-oxo- 1H-inden- 1-ylidene）propanedinitrile as the end groups, with one hexyl-substituted thiophene as a n bridge, for use as an acceptor material in organic solar cells. Devices based on DCF-2HT and the polymer donors PBDB-T or PTB7-Th were fabricated and optimized. Power conversion efficiencies of 5.71% and 4.83% were obtained for PBDB-T： DCF-2HT- and PTB7-Th： DCF-2HT-based devices, respectively.
