期刊
MOLECULES
卷 24, 期 21, 页码 -出版社
MDPI
DOI: 10.3390/molecules24213897
关键词
azomethine; DSSC; chemical hardness; free energy of electron injection
资金
- Consejo Nacional de Ciencia y Tecnologia (CONACYT) [219566/2014]
Ten molecules were theoretically calculated and studied through density functional theory with the M06 density functional and the 6-31G(d) basis set. The molecular systems have potential applications as sensitizers for dye-sensitized solar cells. Three molecules were taken from the literature, and seven are proposals inspired in the above, including the azomethine group in the pi-bridge expecting a better charge transfer. These molecular structures are composed of triphenylamine (donor part); different combinations of azomethine, thiophene, and benzene derivatives (pi-bridge); and cyanoacrylic acid (acceptor part). This study focused on the effect that the azomethine group caused on the pi-bridge. Ground-state geometry optimization, the highest occupied molecular orbital, the lowest unoccupied molecular orbital, and their energy levels were obtained and analyzed. Absorption wavelengths, oscillator strengths, and electron transitions were obtained via time-dependent density functional theory using the M06-2X density functional and the 6-31G(d) basis set. The free energy of electron injection (Delta G(inj)) was calculated and analyzed. As an important part of this study, chemical reactivity parameters are discussed, such as chemical hardness, electrodonating power, electroaccepting power, and electrophilicity index. In conclusion, the inclusion of azomethine in the pi-bridge improved the charge transfer and the electronic properties of triphenylamine-based dyes.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据