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

• Main Authors: Supawadee Namuangruk, Kanokkorn Sirithip, Rattanawelee Rattanatwan, Tinnagon Keawin, Nawee Kungwan, Taweesak Sudyodsuk, Vinich Promarak, Yaowarat Surakhot, Siriporn Jungsuttiwong
• Format: Journal
• Published: 2018
• Subjects: Chemistry
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84901686897&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/53352
• Institution: Chiang Mai University

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...