An insight into the relationship between morphology and open circuit voltage/electronic absorption spectrum at donor-acceptor interface in boron subphthalocyanine chloride/C70 solar cell: A DFT/TDDFT exploration

作者：Xiao, Mengyue; Tian, Yongping; Zheng, Shaohui^*

来源：Organic Electronics, 2018, 59: 279-287.

DOI：10.1016/j.orgel.2018.05.021

• Open circuit voltage
• Interface
• Density functional theory
• Subphthalocyanine
• C70
• Electronic absorption spectrum

SubPC/C70 is a promising solar cell and great efforts have been made to explore its properties and improve its power conversion efficiency. However, it is still an open question how molecular arrangement and orientation influence its physical and optical properties at the subPC/C70 interface. By modeling different subPC/C70 configurations in condensed phase, our calculated results, obtained with long range corrected density functional plus integral equation formalism variant polarizable continuum model, show the change of Voc can be up to 0.45 V and the absorption strength in visible region can be doubled due to the modification of configuration. We find that B-P and B-V configurations are clearly superior with respect to photon absorption and Voc, which both significantly influence the power conversion efficiency of subPC/C70 solar cell, among the modeled configurations. In addition, our results show that the most stable configuration U-V is a bad choice considering the strength of photon absorption and open circuit voltage in subPC/C70 solar cell.

• 出版日期2018-8
• 单位西南大学