Theoretical Study on the Photoelectric Properties of a Class of Copolymers Based on Benzodithiophene for Solar Cells
The structural, electronic, and optical properties of PBDTTBT are comprehensively studied by density functional theory to rationalize the experimentally observed properties. Periodic boundary conditions method is employed to simulate the polymer block and calculate effective charge mass from the ban...
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| Format: | Article |
| Language: | English |
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Wiley
2018-01-01
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| Series: | International Journal of Polymer Science |
| Online Access: | http://dx.doi.org/10.1155/2018/3270313 |
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| _version_ | 1832559409332486144 |
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| author | Xiao-Hua Xie Xin-Wei Zhao Ming Li |
| author_facet | Xiao-Hua Xie Xin-Wei Zhao Ming Li |
| author_sort | Xiao-Hua Xie |
| collection | DOAJ |
| description | The structural, electronic, and optical properties of PBDTTBT are comprehensively studied by density functional theory to rationalize the experimentally observed properties. Periodic boundary conditions method is employed to simulate the polymer block and calculate effective charge mass from the band structure calculation to describe charge transport properties. Moreover, both time-dependent density functional theory and a set of multidimensional visualization techniques are used to characterize the exciton dissociation ability in the PCBM: PBDTTBT interface. These theoretical methods and calculation techniques not only promote deep understanding of the connection between chemical structures and optical and electronic properties of the donor-acceptor system but also can be used to rationally design a novel donor-acceptor system. Based on the same calculated methods as PBDTTBT, four copolymers PBDTTTP, PBDTTTO, PBDTTTPD, and PBDTTFPD are designed to study their potentials as donors in polymer BHJ. The results indicate that PBDTTBT’s well conjugation benefits its good stability, and its wide and strong absorption spectra in the range of visible light, appropriate FMO levels, well charge transport, and favorable exciton dissociation lead to its photovoltaic performance. Furthermore, through comparing the four designed polymers with PBDTTBT, we conclude that the four designed polymers have stronger exciton dissociation ability and larger open-circuit voltage and external quantum efficiencies. Consequently, the four designed copolymers are promising candidates for polymer BHJ solar cells. |
| format | Article |
| id | doaj-art-3cde1e73a23f43649d8e98d16c8925e9 |
| institution | Kabale University |
| issn | 1687-9422 1687-9430 |
| language | English |
| publishDate | 2018-01-01 |
| publisher | Wiley |
| record_format | Article |
| series | International Journal of Polymer Science |
| spelling | doaj-art-3cde1e73a23f43649d8e98d16c8925e92025-02-03T01:30:10ZengWileyInternational Journal of Polymer Science1687-94221687-94302018-01-01201810.1155/2018/32703133270313Theoretical Study on the Photoelectric Properties of a Class of Copolymers Based on Benzodithiophene for Solar CellsXiao-Hua Xie0Xin-Wei Zhao1Ming Li2School of Chemistry and Chemical Engineering, Yangtze Normal University, Chongqing 408100, ChinaDepartment of Physics, Tokyo University of Science, 1-3 Kagurazaka, Shinjuku-ku, Tokyo 162-8601, JapanSchool of Chemistry and Chemical Engineering, Southwest University, Chongqing 400715, ChinaThe structural, electronic, and optical properties of PBDTTBT are comprehensively studied by density functional theory to rationalize the experimentally observed properties. Periodic boundary conditions method is employed to simulate the polymer block and calculate effective charge mass from the band structure calculation to describe charge transport properties. Moreover, both time-dependent density functional theory and a set of multidimensional visualization techniques are used to characterize the exciton dissociation ability in the PCBM: PBDTTBT interface. These theoretical methods and calculation techniques not only promote deep understanding of the connection between chemical structures and optical and electronic properties of the donor-acceptor system but also can be used to rationally design a novel donor-acceptor system. Based on the same calculated methods as PBDTTBT, four copolymers PBDTTTP, PBDTTTO, PBDTTTPD, and PBDTTFPD are designed to study their potentials as donors in polymer BHJ. The results indicate that PBDTTBT’s well conjugation benefits its good stability, and its wide and strong absorption spectra in the range of visible light, appropriate FMO levels, well charge transport, and favorable exciton dissociation lead to its photovoltaic performance. Furthermore, through comparing the four designed polymers with PBDTTBT, we conclude that the four designed polymers have stronger exciton dissociation ability and larger open-circuit voltage and external quantum efficiencies. Consequently, the four designed copolymers are promising candidates for polymer BHJ solar cells.http://dx.doi.org/10.1155/2018/3270313 |
| spellingShingle | Xiao-Hua Xie Xin-Wei Zhao Ming Li Theoretical Study on the Photoelectric Properties of a Class of Copolymers Based on Benzodithiophene for Solar Cells International Journal of Polymer Science |
| title | Theoretical Study on the Photoelectric Properties of a Class of Copolymers Based on Benzodithiophene for Solar Cells |
| title_full | Theoretical Study on the Photoelectric Properties of a Class of Copolymers Based on Benzodithiophene for Solar Cells |
| title_fullStr | Theoretical Study on the Photoelectric Properties of a Class of Copolymers Based on Benzodithiophene for Solar Cells |
| title_full_unstemmed | Theoretical Study on the Photoelectric Properties of a Class of Copolymers Based on Benzodithiophene for Solar Cells |
| title_short | Theoretical Study on the Photoelectric Properties of a Class of Copolymers Based on Benzodithiophene for Solar Cells |
| title_sort | theoretical study on the photoelectric properties of a class of copolymers based on benzodithiophene for solar cells |
| url | http://dx.doi.org/10.1155/2018/3270313 |
| work_keys_str_mv | AT xiaohuaxie theoreticalstudyonthephotoelectricpropertiesofaclassofcopolymersbasedonbenzodithiopheneforsolarcells AT xinweizhao theoreticalstudyonthephotoelectricpropertiesofaclassofcopolymersbasedonbenzodithiopheneforsolarcells AT mingli theoreticalstudyonthephotoelectricpropertiesofaclassofcopolymersbasedonbenzodithiopheneforsolarcells |