物理化学学报Issue(2)：255-262,8.DOI:10.3866/PKU.WHXB201211221
染料敏化太阳能电池中染料分子共轭π桥的扩展
Extension of Conjugate π Bridge in Dye Molecules for Dye-Sensitized Solar Cells
摘要
Abstract
Taking dye D5 molecules as the prototype, different types and different elemental quantities of conjugate π bridge was used to design D-π-A organic molecules. Density functional theory (DFT) and time-dependent density functional theory (TDDFT) were adopted to simulate the geometric structures, molecular orbital energy levels, and UV-Vis absorption spectra of the molecules, with the aim of finding conjugate π bridge in the sensitizer molecules for dye-sensitized solar cel s (DSSCs). The absorption spectra of the molecules using“methenyl chains”,“furan rings”or“thiophene rings”,“methenyl chains and furan rings”, or“methenyl chains and thiophene rings”as conjugate π bridge showed a gradual y increasing red-shifting trend. With increases in the number of conjugate π bridge elements, the absorption spectrum showed an intense red-shift, which weakened gradual y; under the same conditions, the lowest unoccupied molecular orbital (LUMO) energy level of the molecules gradual y decreased, and the highest occupied molecular orbital (HOMO) energy level gradual y increased. The HOMO energy levels of the molecules with three“methenyl chain and furan ring”or“methenyl chain and thiophene ring”elements as conjugate π bridge were higher than the energy level of the redox electrolyte; in polar solutions, the HOMO energy levels of the molecules adopting two“methenyl chain and furan ring”or“methenyl chain and thiophene ring”elements as conjugate π bridge were higher than the energy level of the redox electrolyte. The absorption spectra of the organic sensitizer molecules with several“methenyl chain and furan ring”or“methenyl chain and thiophene ring”elements as conjugate π bridge showed an intense red-shift. These results showed that for DSSCs sensitizer molecules, it is not necessary to have many conjugate π bridge elements; one to two elements is typical y enough.关键词
染料敏化太阳能电池/有机光敏剂/共轭桥/密度泛函理论/次甲基链/呋喃环/噻吩环Key words
Dye-sensitized solar cel/Organic photosensitizer/Conjugated bridge/Density functional theory/Methenyl chain/Furan ring/Thiophene ring分类
化学化工引用本文复制引用
詹卫伸,李睿,潘石,郭英楠,张毅..染料敏化太阳能电池中染料分子共轭π桥的扩展[J].物理化学学报,2013,(2):255-262,8.基金项目
The project was supported by the National Natural Science Foundation of China (10974025,61137005).@@@@国家自然科学基金(10974025,61137005)资助项目 （10974025,61137005）
