journal article·2021-01-01Open access

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

AIP Advances· Volume 11· Issue 1

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.
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Research context

OpenAlex topics: Molecular Junctions and Nanostructures · Porphyrin and Phthalocyanine Chemistry · Organic and Molecular Conductors Research

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

Affiliations

Key Laboratory of Yunnan Provincial Higher Education Institutions for Organic Optoelectronic Materials and Devices, Kunming University 1 , Kunming 650091, People’s Republic of China

School of Physics and Technology, Kunming University 2 , Kunming 650091, People’s Republic of China

UCL Department of Physics and Astronomy and London Centre for Nanotechnology, University College London 3 , Gower Street, London WC1E 6BT, United Kingdom

School of Materials and Energy, Yunnan University 4 , Kunming 650091, People’s Republic of China

School of Physics and Astronomy, Yunnan University 5 , Kunming 650091, People’s Republic of China

Yunnan Ocean Organic Optoelectronic Technology Ltd. 6 , Kunming 650214, People’s Republic of China

Funding

National Natural Science Foundation of China · National Natural Science Foundation of China-Yunnan Joint Fund

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