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2023 Vol.33, Issue 6 Preview Page

Research Paper

Impact of Cyano and Fluorine Group Functionalization on the Optoelectronic and Photovoltaic Properties of Donor-Acceptor-π-Acceptor Benzothiadiazole Derived Small Molecules: A DFT and TD-DFT Study
Prabhat Gautam1†
,
Anurag Gautam2†
,
Neeraj Kumar3†
1Department of Chemistry, CMR Institute of Technology, Bengaluru 560037, India
2School of Sciences, Malla Reddy University, Hyderabad 500100, India
3Department of Metallurgical Engineering, School of Engineering, O.P. Jindal University, Raigarh 496109, India
†Corresponding author E-Mail : prabhatgautam28@gmail.com (P. Gautam, CMR Inst. Technol.) ganurag13@gmail.com (A. Gautam, Malla Reddy Univ.) neeraj.verma@opju.ac.in (N. Kumar, O.P. Jindal Univ.)
27 June 2023. pp. 236-241
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Abstract

Solar cells based on p-conjugated donor-acceptor (D-A) organic molecular systems are a promising alternative to conventional electrical energy generation. D-A molecular systems, which have a triphenylamine (TPA) moiety linked with a benzothiadiazole (BTD) moiety, open the potential development of new small molecule donors for bulk heterojunction (BHJ) solar cells. Here, a series of donor-acceptor-π-acceptor (D-A-π-A) small molecule donors (SMD) derived from triphenylamine (TPA) donor and benzothiadiazole (BTD) acceptor building blocks, were designed for BHJ organic solar cells. The small molecule donors SMD1-4 were studied using density functional theory (DFT) and time dependent-DFT (TDDFT) methods, to understand the effect of cyano and fluorine group functionalization on their properties. The effect of structure alteration by cyano and fluorine group functionalization on the optoelectronic properties, the calculated highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs) and the HOMO-LUMO gaps were theoretically explored. The Voc (open-circuit photovoltage) and fill factor (FF) for SMD1-4 were obtained with a PC71BM acceptor, which showed that these organic small molecules are potential small molecule donors for organic bulk heterojunction solar cells.

Keywords
solar cells
DFT
TDDFT
donor-acceptor
benzothiadiazole
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Information
  • Publisher :Materials Research Society of Korea
  • Publisher(Ko) :한국재료학회
  • Journal Title :Korean Journal of Materials Research
  • Journal Title(Ko) :한국재료학회지
  • Volume : 33
  • No :6
  • Pages :236-241
  • Received Date : 2023-04-04
  • Revised Date : 2023-05-27
  • Accepted Date : 2023-05-30
  • DOI :https://doi.org/10.3740/MRSK.2023.33.6.236
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