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Effects of heterocyclic ring and amino-ethyl-amino group on the electronic and photophysical properties of a triphenylamine-pyrimidine dye
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  • Jieqiong Yang,
  • Dongzhi Liu,
  • Ting Lu,
  • Haiya Sun,
  • Wei Li,
  • Thomas Testoff,
  • Xueqin Zhou,
  • Lichang Wang
Jieqiong Yang
Tianjin University
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Dongzhi Liu
Tianjin University
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Ting Lu
Tianjin University
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Haiya Sun
Tianjin University
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Wei Li
Tianjin University
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Thomas Testoff
Southern Illinois University Carbondale
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Xueqin Zhou
Tianjin University
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Lichang Wang
Southerm Illinois University
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Abstract

Introduction of a heterocyclic ring and an amino-ethyl-amino group to D-A type photosensitive dyes can modulate the lifetime of the charge separation generated in the D-A dyes as well as their electronic and UV-Vis absorption properties. Here we performed DFT and TDDFT calculations to study eleven derivatives of a triphenylamine-pyrimidine, MTPA-Pyc, in order to improve the performance of MTPA-Pyc as solar cell sensitizers. Five heterocyclic rings and an amino-ethyl-amino group were introduced on the styryl moiety of MTPA-Pyc. The results show that introduction of heterocyclic rings generally causes an absorption red-shift, but absorption intensity is reduced due to the increase of dihedral angle between the donor and acceptor. Further introduction of an amino-ethyl-amino group to these dyes with a heterocyclic ring modification disrupts the conjugation between donor and acceptor, which does not benefit the absorption but may have potential to increase the lifetime of charge separation of the dyes. This work identified two out of eleven dyes that have the best potential for solar cell applications.

Peer review status:ACCEPTED

14 Jan 2020Submitted to International Journal of Quantum Chemistry
15 Jan 2020Submission Checks Completed
15 Jan 2020Assigned to Editor
27 Jan 2020Reviewer(s) Assigned
01 Mar 2020Review(s) Completed, Editorial Evaluation Pending
02 Mar 2020Editorial Decision: Revise Major
11 Apr 20201st Revision Received
13 Apr 2020Assigned to Editor
13 Apr 2020Submission Checks Completed
05 May 2020Reviewer(s) Assigned
05 May 2020Review(s) Completed, Editorial Evaluation Pending
05 May 2020Editorial Decision: Revise Major
22 May 20202nd Revision Received
25 May 2020Submission Checks Completed
25 May 2020Assigned to Editor
26 May 2020Reviewer(s) Assigned
26 May 2020Review(s) Completed, Editorial Evaluation Pending
26 May 2020Editorial Decision: Accept