期刊
NANOTECHNOLOGY
卷 27, 期 26, 页码 -出版社
IOP PUBLISHING LTD
DOI: 10.1088/0957-4484/27/26/265701
关键词
dye-sensitized solar cells; absorption spectra; organic dyes; time-dependent density functional theory
资金
- National 863 Plan [2013AA031901]
- Beijing Municipal Science and Technology Project [Z151100003315005]
- NSF of China [91334203, 20274011]
- Excellent Talent Plan of BUCT
- China Scholarship Council Fund [201506445024]
- Science Foundation from CUP [ZX20150108]
Developing highly efficient organic dyes with panchromatic visible light harvesting for dye-sensitized solar cells (DSSCs) is still one of the most important scientific challenges. Here, we design a series of phenothiazine derivative organic dyes with donor-pi-acceptor (D-pi-A) structure using density functional theory (DFT) and time-dependent DFT (TDDFT) based on experimentally synthesized typical SH-6 organic dyes. Results indicate that the newly designed BUCT13-BUCT30 dyes show smaller HOMO-LUMO energy gaps, higher molar extinction coefficients and obvious redshifts compared to the SH-6 dye, and the maximum absorption peaks of eight dyes are greater than 650 nm among the newly designed dyes. In particular, BUCT27 exhibits a 234 nm redshift and the maximum molar extinction coefficient with an increment of about 80% compared to the SH-6 dye. BUCT19 exhibits not only a 269 nm redshift and higher molar extinction coefficient with an increment of about 50% compared to the SH-6 dye, but the extremely broad absorption spectrum covering the entire visible range up to the near-IR region of 1200 nm. It is expected that this work can provide a new strategy and guidance for the investigation of these dye-sensitized devices.
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