http://chineseinput.net/에서 pinyin(병음)방식으로 중국어를 변환할 수 있습니다.
변환된 중국어를 복사하여 사용하시면 됩니다.
Liang, Guijie,Xu, Jie,Xu, Weilin,Wang, Luoxin,Shen, Xiaolin,Yao, Mu Korean Chemical Society 2011 Bulletin of the Korean Chemical Society Vol.32 No.7
The geometries, electronic structures and absorption spectra of the two organic triphenylamine-based dyes TA-St-CA and TA-DM-CA, containing identical electron donors and acceptors but the different conjugated bridges, were studied by density functional theory (DFT) at the B3LYP and PBE1PBE levels, respectively. The influence of para-orientating methoxyl units on the electronic structures and light absorption properties of the dyes and the consequent photovoltaic performance of the dye-sensitized solar cells (DSSCs) were investigated in detail. The results indicate that the introduction of the para-orientating methoxyl units into the conjugated bridge induces the increased absorption wavelength as well as the more negative EHOMO corresponding to the bigger driving force $(E_{I^-/I^-_3}-E_{HOMO})$ for dye reduction, which together improve the photovoltaic performance of TA-DM-CA, although there is a decline of the open circuit voltage caused by the more negative $E_{LUMO}$.
Guijie Liang,Jie Xu,Weilin Xu,Luoxin Wang,Xiaolin Shen,Mu Yao 대한화학회 2011 Bulletin of the Korean Chemical Society Vol.32 No.7
The geometries, electronic structures and absorption spectra of the two organic triphenylamine-based dyes TASt-CA and TA-DM-CA, containing identical electron donors and acceptors but the different conjugated bridges, were studied by density functional theory (DFT) at the B3LYP and PBE1PBE levels, respectively. The influence of para-orientating methoxyl units on the electronic structures and light absorption properties of the dyes and the consequent photovoltaic performance of the dye-sensitized solar cells (DSSCs) were investigated in detail. The results indicate that the introduction of the para-orientating methoxyl units into the conjugated bridge induces the increased absorption wavelength as well as the more negative EHOMO corresponding to the bigger driving force (E_I^-/_(I3)^-)− EHOMO) for dye reduction, which together improve the photovoltaic performance of TA-DM-CA, although there is a decline of the open circuit voltage caused by the more negative E_(LUMO).
Xu, Jie,Wang, Lei,Liang, Guijie,Bai, Zikui,Wang, Luoxin,Xu, Weilin,Shen, Xiaolin Korean Chemical Society 2010 Bulletin of the Korean Chemical Society Vol.31 No.9
Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to investigate the molecular structures and absorption spectra of two dyes containing diphenylaniline and 4-diphenylamino-diphenylaniline as donor moiety (TPA1 and TPA3). The geometries indicate that the strong conjugation is formed in the dyes. The electronic structures suggest that the intramolecular charge transfer from the donor to the acceptor occurs, and the electron-donating capability of 4-diphenylamino-diphenylaniline is stronger than that of diphenylaniline. The computed highest occupied molecular orbital (HOMO) energy levels are -5.31 and -4.90 eV, while the lowest unoccupied molecular orbital (LUMO) energies are -2.29 and -2.26 eV for TPA1 and TPA3, respectively, revealing that the interfacial charge transfer between the dyes and the semiconductor electrode are electron injection processes from the photon-excited dyes to the semiconductor conduction band. Furthermore, all the experimental absorption bands of TPA1 and TPA3 have been assigned according to the TDDFT calculations.
Jie Xu,Lei Wang,Guijie Liang,Zikui Bai,Luoxin Wang,Weilin Xu,Xiaolin Shen 대한화학회 2010 Bulletin of the Korean Chemical Society Vol.31 No.9
Density functional theory (DFT) and time-dependent DFT (TD-DFT) calculations have been employed to investigate the molecular structures and absorption spectra of two dyes containing diphenylaniline and 4-diphenylamino-diphenylaniline as donor moiety (TPA1 and TPA3). The geometries indicate that the strong conjugation is formed in the dyes. The electronic structures suggest that the intramolecular charge transfer from the donor to the acceptor occurs, and the electron-donating capability of 4-diphenylamino-diphenylaniline is stronger than that of diphenylaniline. The computed highest occupied molecular orbital (HOMO) energy levels are ‒5.31 and ‒4.90 eV, while the lowest unoccupied molecular orbital (LUMO) energies are ‒2.29 and ‒2.26 eV for TPA1 and TPA3, respectively, revealing that the interfacial charge transfer between the dyes and the semiconductor electrode are electron injection processes from the photonexcited dyes to the semiconductor conduction band. Furthermore, all the experimental absorption bands of TPA1 and TPA3 have been assigned according to the TDDFT calculations.