dc.contributor.authorGao, Nan
dc.contributor.authorLin, Xiaochen
dc.contributor.authorLiu, Jinglin
dc.contributor.authorLi, Yuanzuo
dc.contributor.authorYang, Yanhui
dc.identifier.citationGao, N., Lin, X., Liu, J., Li, Y., & Yang, Y. (2018). Photoactuated Properties of Acetylene-Congeners Non-Metallic Dyes and Molecular Design for Solar Cells. Materials, 11(10), 2027-. doi:10.3390/ma11102027en_US
dc.description.abstractThis 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 ΔGinject , the ΔGregendye , the light harvesting efficiencies (LHE) and the excited lifetime (τ) were used to explain experimental JSC . The experimental trend of VOC was explained by the calculation of ΔECB and μnormol . 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.en_US
dc.format.extent20 p.en_US
dc.rights© 2018 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).en_US
dc.subjectDye-sensitized Solar Cells (DSSC)en_US
dc.subjectDRNTU::Engineering::Chemical engineeringen_US
dc.titlePhotoactuated properties of acetylene-congeners non-metallic dyes and molecular design for solar cellsen_US
dc.typeJournal Article
dc.contributor.schoolSchool of Chemical and Biomedical Engineeringen_US
dc.description.versionPublished versionen_US

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