Photoactuated properties of acetylene-congeners non-metallic dyes and molecular design for solar cells
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 geometr...
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sg-ntu-dr.10356-1035622023-12-29T06:47:08Z Photoactuated properties of acetylene-congeners non-metallic dyes and molecular design for solar cells Gao, Nan Lin, Xiaochen Liu, Jinglin Li, Yuanzuo Yang, Yanhui School of Chemical and Biomedical Engineering Acetylene-congeners Dye-sensitized Solar Cells (DSSC) DRNTU::Engineering::Chemical engineering 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 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. Published version 2019-01-03T01:53:38Z 2019-12-06T21:15:24Z 2019-01-03T01:53:38Z 2019-12-06T21:15:24Z 2018 Journal Article Gao, 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/ma11102027 1996-1944 https://hdl.handle.net/10356/103562 http://hdl.handle.net/10220/47329 10.3390/ma11102027 en Materials © 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/). 20 p. application/pdf |
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Acetylene-congeners Dye-sensitized Solar Cells (DSSC) DRNTU::Engineering::Chemical engineering Gao, Nan Lin, Xiaochen Liu, Jinglin Li, Yuanzuo Yang, Yanhui Photoactuated properties of acetylene-congeners non-metallic dyes and molecular design for solar cells |
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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 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. |
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School of Chemical and Biomedical Engineering |
author_facet |
School of Chemical and Biomedical Engineering Gao, Nan Lin, Xiaochen Liu, Jinglin Li, Yuanzuo Yang, Yanhui |
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Article |
author |
Gao, Nan Lin, Xiaochen Liu, Jinglin Li, Yuanzuo Yang, Yanhui |
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Gao, Nan |
title |
Photoactuated properties of acetylene-congeners non-metallic dyes and molecular design for solar cells |
title_short |
Photoactuated properties of acetylene-congeners non-metallic dyes and molecular design for solar cells |
title_full |
Photoactuated properties of acetylene-congeners non-metallic dyes and molecular design for solar cells |
title_fullStr |
Photoactuated properties of acetylene-congeners non-metallic dyes and molecular design for solar cells |
title_full_unstemmed |
Photoactuated properties of acetylene-congeners non-metallic dyes and molecular design for solar cells |
title_sort |
photoactuated properties of acetylene-congeners non-metallic dyes and molecular design for solar cells |
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2019 |
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https://hdl.handle.net/10356/103562 http://hdl.handle.net/10220/47329 |
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1787136499069747200 |