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

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...

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Published in2017 International Conference on Technological Advancements in Power and Energy ( TAP Energy) pp. 1 - 6
Main Authors Anjali, C M, Chinnusamy, Saravanan, Nath, B. Gayathri, Dathan, Swathy, Adwith, S, Shaikh, Nasrin I., Dangate, Milind S.
Format Conference Proceeding
LanguageEnglish
Published IEEE 01.12.2017
Subjects
Absorption
charge density difference
Density functional theory
Discrete Fourier transforms
energy
Energy states
Force
Organic conjugated polymers
Photonic band gap
Photovoltaic cells
Plastics
quantum study
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Summary: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 NO 2 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.
DOI:10.1109/TAPENERGY.2017.8397205