First-Principles Screening and Design of Novel Triphenylamine-Based D鈭捪€鈥揂 Organic Dyes for Highly Efficient Dye-Sensitized Solar Cells
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- 作者：Zhenqing Yang ; Chunmeng Liu ; Changjin Shao ; Chundan Lin ; Yun Liu
- 刊名：Journal of Physical Chemistry C
- 出版年：2015
- 出版时间：September 24, 2015
- 年：2015
- 卷：119
- 期：38
- 页码：21852-21859
- 全文大小：415K
- ISSN：1932-7455
文摘
We screen a series of 蟺-conjugated bridge groups and design a range of metal-free organic donor鈭捪€鈥揳cceptor (D鈭捪€鈥揂) SPL101鈥?b>SPL108 dyes based on the experimentally synthesized C217 dye for highly efficient dye-sensitized solar cells (DSSC) using density functional theory (DFT) and time-dependent DFT (TDDFT), and further calculate their physical and electronic properties, including geometrical structures, electronic cloud distribution, molecular orbital energy levels, absorption spectra, light harvesting efficiency (LHE), driving force of injection (螖Ginj) and regeneration (螖Greg), and electron dipole moment (渭normal). Results reveal that the 蟺-conjugated bridge groups in SPL103 and SPL104 are promising functional groups for D鈭捪€鈥揂 organic dyes. In particular, SPL106 and SPL108 have not only smaller energy gaps, higher molar extinction coefficients, and 128 and 143 nm redshifts, but also a broader absorption spectrum covering the entire visible range up to the near-IR region of 1200 nm compared to C217 dye.