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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Main Authors: Gao, Nan, Lin, Xiaochen, Liu, Jinglin, Li, Yuanzuo, Yang, Yanhui
Other Authors: School of Chemical and Biomedical Engineering
Format: Article
Language:English
Published: 2019
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Online Access:https://hdl.handle.net/10356/103562
http://hdl.handle.net/10220/47329
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Institution: Nanyang Technological University
Language: English
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spelling 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
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic Acetylene-congeners
Dye-sensitized Solar Cells (DSSC)
DRNTU::Engineering::Chemical engineering
spellingShingle 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
description 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.
author2 School of Chemical and Biomedical Engineering
author_facet School of Chemical and Biomedical Engineering
Gao, Nan
Lin, Xiaochen
Liu, Jinglin
Li, Yuanzuo
Yang, Yanhui
format Article
author Gao, Nan
Lin, Xiaochen
Liu, Jinglin
Li, Yuanzuo
Yang, Yanhui
author_sort 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
publishDate 2019
url https://hdl.handle.net/10356/103562
http://hdl.handle.net/10220/47329
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