The effect of conjugated spacer on novel carbazole derivatives for dye-sensitized solar cells: Density functional theory/time-dependent density functional theory study

• Main Authors: Siriporn Jungsuttiwong, Thanisorn Yakhanthip, Yaowarat Surakhot, Janeeya Khunchalee, Taweesak Sudyoadsuk, Vinich Promarak, Nawee Kungwan, Supawadee Namuangruk
• Format: Journal
• Published: 2018
• Subjects: Chemistry; Mathematics
• Online Access: https://www.scopus.com/inward/record.uri?partnerID=HzOxMe3b&scp=84861185628&origin=inward; http://cmuir.cmu.ac.th/jspui/handle/6653943832/51486
• Institution: Chiang Mai University

The ground-state structure and frontier molecular orbital of D-π-A organic dyes, CFT1A, CFT2A, and CFT1PA were theoretically investigated using density functional theory (DFT) on B3LYP functional with 6-31G(d,p) basis set. The vertical excitation energies and absorption spectra were obtained using t...