Theoretical Study of the Effect of π-Bridge on Optical and Electronic Properties of Carbazole-Based Sensitizers for DSSCs.

ABSTRACT: Eight novel metal-free organic sensitizers were proposed for dye-sensitized solar cells (DSSCs), theoretically calculated and studied via density functional theory with D-π-A structure. These proposals were formed to study the effect of novel π-bridges, using carbazole as the donor group and cyanoacrylic acid as the anchorage group. Through the M06/6-31G(d) level of theory, ground state geometry optimization, vibrational frequencies, the highest occupied molecular orbital, the lowest unoccupied molecular orbital, and their energy levels were calculated. Further, chemical reactivity parameters were obtained and analyzed, such as chemical hardness (η), electrophilicity index (ω), electroaccepting power (ω+) and electrodonating power (ω-). Free energy of electron injection (ΔGinj) and light-h

SUBMITTER: Delgado-Montiel T 

PROVIDER: S-EPMC7464466 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature