Theoretical investigation of the charge-transfer properties in different meso-linked zinc porphyrins for highly efficient dye-sensitized solar cells

• المؤلفون الرئيسيون: Namuangruk S., Sirithip K., Rattanatwan R., Keawin T., Kungwan N., Sudyodsuk T., Promarak V., Surakhot Y., Jungsuttiwong S.
• التنسيق: مقال
• اللغة: English
• منشور في: Royal Society of Chemistry 2014
• الوصول للمادة أونلاين: http://www.scopus.com/inward/record.url?eid=2-s2.0-84901686897&partnerID=40&md5=f9a2bd29bd68387373b6562b881cf7ce; http://cmuir.cmu.ac.th/handle/6653943832/4803

The charge transfer effect of different meso-substituted linkages on porphyrin analogue 1 (A1, B1 and C1) was theoretically investigated using density functional theory (DFT) and time-dependent DFT (TDDFT) calculations. The calculated geometry parameters and natural bond orbital analysis reveal that...