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Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model.

Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model.

Authors :
Chen, Qiuyuan
Chang, Jiawei
Ma, Lin
Li, Chenghan
Duan, Liangfei
Ji, Xiaolin
Zhang, Jin
Wu, Wei
Wang, Hai
Source :
AIP Advances; Jan2021, Vol. 11 Issue 1, p1-5, 5p
Publication Year :
2021

Abstract

Studying optical properties of organic materials is important due to the rapid development of organic light-emitting diodes, solar cells, and photon detectors. Here, for the first time, we have performed tight-binding calculations for singlet excitons, in combination with first-principles calculations of the excited states in molecular dimers, to describe the optical properties of a zinc-phthalocyanine one-dimensional molecular chain. We have included the intra-molecule and charge-transfer excitations and the coupling between them. Our calculations have successfully interpreted a body of experimental UV–visible optical spectra of transition-metal phthalocyanines. Compared with the previous ab initio calculations for a molecular dimer, the optical absorptions at the split peaks of the Q-bands can be comparable, which indicates the importance of the coupling between the intra-molecular and charge-transfer excitons. [ABSTRACT FROM AUTHOR]

Details

Language :
English
ISSN :
21583226
Volume :
11
Issue :
1
Database :
Complementary Index
Journal :
AIP Advances
Publication Type :
Academic Journal
Accession number :
148403721
Full Text :
https://doi.org/10.1063/5.0030776