Theoretical study for tuning the HOMO level of the donor to increase the efficiency through open-circuit voltage of small molecule solar cells

2017 International Conference on Technological Advancements in Power and Energy ( TAP Energy) Pub Date : 2017-12-01 DOI:10.1109/TAPENERGY.2017.8397205

C. M. Anjali, Saravanan Chinnusamy, B. Nath, Swathy Dathan, S. Adwith, N. Shaikh, M. Dangate

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Abstract

Density Functional Theory (DFT), the method has been used for the approach of pre-synthesis of virtual screening of newly designed small molecules. The designed four small molecules have been done using the concept of ‘Medium donor-vinylene-strong acceptor’. Malononitrile is flanked on the donor moiety of benzo[1,2-b:6,5-b']dithiophene-4,5-dione(BDTD) connected with vinyl linked benzothiadiazole (BTD) moiety studied with strong electron withdrawing groups (EWG) such as F, CN, and NO2 onto the benzothiadiazole unit. DFT and TD-DFT method provided results of studied small molecules with 1.79eV–2.06eV band-gap with simulated high energy open-circuit voltage of 1.38V–1.49V for designed small molecules. The calculation also indicates D1, which exhibits the highest power conversion efficiency (∼9%) among the four systems predicted by Schraber diagram. This manuscript describes the detailed investigation of this study.

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利用开路电压调节供体HOMO能级以提高小分子太阳能电池效率的理论研究

利用密度泛函理论(DFT)，对新设计的小分子进行了虚拟筛选的预合成方法。设计的四个小分子已经使用“中等供体-乙烯基-强受体”的概念完成。丙二腈侧接在苯并[1,2-b:6,5-b']二噻吩-4,5-二酮(BDTD)的给体部分上，与乙烯基连接的苯并噻唑二唑(BTD)部分相连，并在苯并噻唑单元上具有强吸电子基团(EWG)，如F、CN和NO2。DFT和TD-DFT方法提供了小分子带隙1.79eV-2.06eV的研究结果，设计的小分子模拟的高能量开路电压为1.38V-1.49V。计算还表明，在Schraber图预测的四种体系中，D1具有最高的功率转换效率(~ 9%)。这份手稿描述了这项研究的详细调查。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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2017 International Conference on Technological Advancements in Power and Energy ( TAP Energy)

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