Back to Search
Start Over
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.
- 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