Photoactuated Properties of Acetylene-Congeners Non-Metallic Dyes and Molecular Design for Solar Cells.

ABSTRACT: This paper theoretically simulated (using DFT and TD-DFT in N,N-dimethylformamide (DMF) solvent) the photodynamic properties of three non-metallic dye molecules with D-π-A₁-π-A₂ structure. The total photoelectric conversion efficiency (PCE) could be evaluated by the following parameters: the geometric structures, the electronic structures, and the absorption spectra, the analyses of charge difference density (CDD) and natural bond orbitals (NBO), the analyses of ionization potential (IP) and electron affinity (EA) from electronic contribution capacity, the reorganization energies (λh, λe, and λtotal), and the chemical reaction parameter (h, ω, ω-, and ω+) for intramolecular charge transfer (ICT) processing, the excited lifetime (τ) and the vertical dipole moment (μnormol). The ∆Ginj

SUBMITTER: Gao N 

PROVIDER: S-EPMC6213635 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature