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Front. Chem. | doi: 10.3389/fchem.2018.00200

Density Functional Theory Investigations of D-A-D' Structural Molecules as Donor Materials in Organic Solar Cell

  • 1College of Chemistry, Sichuan University, China
  • 2College of Chemistry and Environment Protection Engineering, Southwest University for Nationalities, China
  • 3Department of Chemistry, University of Science and Technology of China, China

Squaraine core based small molecules in bulk heterojunction organic solar cells have received extensive attentions due to their distinguished photochemical properties in far red and infrared domain. In this paper, combining theoretical simulations and experimental syntheses and characterizations, three major factors (fill factor, short circuit and open-cirvuit voltage) have been carried out together to achieve improvement of power conversion efficiencies of solar cells. As model material systems with D-A-D' framework, two asymmetric squaraines (CNSQ and CCSQ-Tol) as donor materials in bulk heterojunction organic solar cell were synthesized and characterized. Intensive density functional theory computations were applied to identify some direct connections between three factors and corresponding molecular structural properties. It then helps us to predict one new molecule of CCSQ'-Ox that matches all the requirements to improve the power conversion efficiency.

Keywords: organic solar cell, Squaraine, DFT, D-A-D' framework, Open-circuit voltage, Short-circuit current density, Fill factor

Received: 07 Apr 2018; Accepted: 15 May 2018.

Edited by:

Yong Wang, Lanzhou Institute of Chemical Physics (CAS), China

Reviewed by:

Zhigang Sun, Dalian Institute of Chemical Physics (CAS), China
Minghui Yang, Wuhan Institute of Physics and Mathematics (CAS), China  

Copyright: © 2018 Chen, Liu, Li, Zhao, Lu, Huang and Xu. This is an open-access article distributed under the terms of the Creative Commons Attribution License (CC BY). The use, distribution or reproduction in other forums is permitted, provided the original author(s) and the copyright owner are credited and that the original publication in this journal is cited, in accordance with accepted academic practice. No use, distribution or reproduction is permitted which does not comply with these terms.

* Correspondence:
Dr. Yan Huang, Sichuan University, College of Chemistry, Wangjiang Road No. 29, Chengdu, 610064, Sichuan, China, huangyan@scu.edu.cn
Prof. Dingguo Xu, Sichuan University, College of Chemistry, Wangjiang Road No. 29, Chengdu, 610064, Sichuan, China, dgxu@scu.edu.cn