Optoelectronic properties of one-dimensional molecular chains simulated by a tight-binding model
Qiuyuan Chen,
Jiawei Chang,
Lin Ma,
Chenghan Li,
Liangfei Duan,
Xiaolin Ji,
Jin Zhang,
Wei Wu,
Hai Wang
Affiliations
Qiuyuan Chen
Key Laboratory of Yunnan Provincial Higher Education Institutions for Organic Optoelectronic Materials and Devices, Kunming University, Kunming 650091, People’s Republic of China
Jiawei Chang
Key Laboratory of Yunnan Provincial Higher Education Institutions for Organic Optoelectronic Materials and Devices, Kunming University, Kunming 650091, People’s Republic of China
Lin Ma
Key Laboratory of Yunnan Provincial Higher Education Institutions for Organic Optoelectronic Materials and Devices, Kunming University, Kunming 650091, People’s Republic of China
Chenghan Li
Key Laboratory of Yunnan Provincial Higher Education Institutions for Organic Optoelectronic Materials and Devices, Kunming University, Kunming 650091, People’s Republic of China
Liangfei Duan
UCL Department of Physics and Astronomy and London Centre for Nanotechnology, University College London, Gower Street, London WC1E 6BT, United Kingdom
Xiaolin Ji
Key Laboratory of Yunnan Provincial Higher Education Institutions for Organic Optoelectronic Materials and Devices, Kunming University, Kunming 650091, People’s Republic of China
Jin Zhang
School of Materials and Energy, Yunnan University, Kunming 650091, People’s Republic of China
Wei Wu
School of Physics and Astronomy, Yunnan University, Kunming 650091, People’s Republic of China
Hai Wang
Key Laboratory of Yunnan Provincial Higher Education Institutions for Organic Optoelectronic Materials and Devices, Kunming University, Kunming 650091, People’s Republic of China
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.
