Influence of increasing D/A ratio on geometric and electronic properties of D–A-type copolymers

ABSTRACT

A series of D–A-type copolymers was designed and studied systematically for the purpose of gaining a deeper understanding of how the D/A ratio may influence the geometric and electronic properties when it varies from 2:1 to 6:1 by using DFT method. The results show that it has a significant effect on the bond length alternation, band gap, bandwidth and effective mass of carriers of the designed D–A-type copolymers. But its influence on the geometric and electronic properties shows something very different in degree when it increases from 2:1 to 4:1 and then increases further from 4:1 to 6:1. It is found that the effects of increasing D/A ratio on geometric and electronic properties are much stronger when the D/A ratio increases from 2:1 to 4:1 than when it further increases from 4:1 to 6:1. The theoretical results show that the polymers with a D/A ratio of 2:1 have much smaller effective mass of carriers and much wider bandwidth compared to those polymers with the D/A ratio of 4:1 and 6:1. Therefore, the designed D–A-type copolymers with a D/A ratio of 2:1 may actually be the better candidates for intrinsic conduction materials.

KEYWORDS:

• D–A-type copolymers
• D/A ratio
• electronic properties

Disclosure statement

No potential conflict of interest was reported by the authors.

Additional information

Funding

This work is supported by Science and Technology Research Project of Chongqing Municipal Education Commission of China [grant number KJ131102] and National Natural Science Foundation of China [grant number 21073144].