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

Materials

Xiaochen Lin¹  Yuanzuo Li²  Nan Gao²  Jinglin Liu³  Yanhui Yang⁴ 

[1] Chemical Industry and Material College, Heilongjiang University, Harbin 150080, China;College of Science, Northeast Forestry University, Harbin 150040, China;Department of Physics, Jiamusi University, Jiamusi 154001, China;Institute of Advanced Synthesis, School of Chemistry and Molecular Engineering, Jiangsu National Synergetic Innovation Center for Advanced Materials, Nanjing Tech University, Nanjing 211816, China;

关键词: dye-sensitized solar cells (DSSC);    Acetylene-congeners;    DFT;    TD-DFT;    photoelectric characteristics;    ICT;   

DOI  :  10.3390/ma11102027

来源: DOAJ

【 摘 要 】

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 ( λ h ,λ e , andλt o t a l), and the chemical reaction parameter (h, ω,ω − , andω + ) for intramolecular charge transfer (ICT) processing, the excited lifetime (τ) and the vertical dipole moment ( μn o r m o l). The ∆Gi n j e c t, the ∆Gd y e r e g e n, the light harvesting efficiencies (LHE) and the excited lifetime (τ) were used to explain experimentalJS C. The experimental trend ofVO C was explained by the calculation of ∆EC B andμn o r m o l. Moreover, the 15 dyes were designed by adding the electron-donor groups (–OH, –NH2, and –OCH3) and the electron-acceptor groups (–CF3, –F, and –CN) to the LS-387 molecular skeleton, which improved electronic contribution, intramolecular charge transfer (ICT), and optoelectronic performance.

【 授权许可】

Unknown