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- Wang, XinyueLiaoning University (författare)
Charge-Separated States Determined Photoinduced Electron Transfer Efficiency in a D-D-A System in an External Electric Field
- Artikel/kapitelEngelska2023
Förlag, utgivningsår, omfång ...
- 2023-02-07
- American Chemical Society (ACS),2023
Nummerbeteckningar
- LIBRIS-ID:oai:lup.lub.lu.se:6496f8c1-fcbb-4707-b7ea-3926f0c4c72e
- https://lup.lub.lu.se/record/6496f8c1-fcbb-4707-b7ea-3926f0c4c72eURI
- https://doi.org/10.1021/acs.jpcc.2c07364DOI
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- Språk:engelska
- Sammanfattning på:engelska
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- Focusing on the photoinduced electron transfer properties of the D-D-A molecule ((TPA-TT)-BODIPY-C60) in an external electric field (Fext), the excited-state properties in which the double-donor molecule is excited to form three charge-separated states were simulated. The charge-Transfer processes of these three charge-separated states were investigated by considering the two donors as a whole ((TPA-TT-BODIPY)·+-C60·-) as a comparison object. The electronic coupling (VDA), reorganization energy (λ), and free energy (δG) of the different charge-separated states in Fext were calculated and simulated. The calculated results show that the λ of (TPA-TT-BODIPY)·+-C60·- ranges from 0.576 to 0.51 eV, and the calculated δG of exciton dissociation ranges from-1.402 to-1.143 eV, indicating that exciton dissociation occurs in the Marcus inverted region. In the range of Fext =-10 × 10-5 to 10 × 10-5 au, the trend of the charge-Transfer rate is gradually increasing, and the rate increase is mainly from the VDA and δG changes. Moreover, the rapid formation of the (TPA-TT)-BODIPY·+-C60·- charge-separated state and the formation of the long-lived (TPA-TT)·+-BODIPY-C60·- are indicated by the exciton dissociation rate. By studying the charge-Transfer parameters under different electric field directions, it is found that the regulation of electric field strength on the charge-Transfer rate is consistent. These results provide a feasible method for the rational design of a new type of electron transfer process with high efficiency of the D-D-A system.
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- Wang, HongxiangLiaoning University (författare)
- Zhang, MeixiaLiaoning University (författare)
- Pullerits, TõnuLund University,Lunds universitet,NanoLund: Centre for Nanoscience,Annan verksamhet, LTH,Lunds Tekniska Högskola,Kemisk fysik,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,LTH profilområde: Nanovetenskap och halvledarteknologi,LTH profilområden,LTH profilområde: Avancerade ljuskällor,Other operations, LTH,Faculty of Engineering, LTH,Chemical Physics,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH,LTH Profile Area: Nanoscience and Semiconductor Technology,LTH Profile areas,Faculty of Engineering, LTH,LTH Profile Area: Photon Science and Technology,Faculty of Engineering, LTH(Swepub:lu)chph-tp (författare)
- Song, PengLiaoning University (författare)
- Liaoning UniversityNanoLund: Centre for Nanoscience (creator_code:org_t)
Sammanhörande titlar
- Ingår i:Journal of Physical Chemistry C: American Chemical Society (ACS)1932-74471932-7455
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- Journal of Physical Chemistry C (Sök värdpublikationen i LIBRIS)
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- Wang, Xinyue
- Wang, Hongxiang
- Zhang, Meixia
- Pullerits, Tõnu
- Song, Peng
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