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2025 Vol.35, Issue 7 Preview Page

Research Paper

Influence of End-Cap Modeling on Optoelectronic and Photovoltaic Properties of Fluorine-Substituted Bis-Benzothiadiazoles
Prabhat Gautam1†
,
Anurag Gautam2
,
Rekha Sharma3
,
Sangram Keshari Das4
,
Neeraj Kumar5†
1Department of Chemistry, CMR Institute of Technology, Bengaluru, Karnataka 560037, India
2School of Sciences, Malla Reddy University, Dulapally, Hyderabad, Telangana 500100, India
3Prestige Institute of Engineering Management and Research Indore, Madhya Pradesh 452010, India
4School of Electrical & Electronics Engineering (SEEE), VIT Bhopal University, Bhopal, Madhya Pradesh-466114, India
5Department of Metallurgical Engineering, Chemical Metallurgy Laboratory, School of Engineering, O.P. Jindal University, Raigarh 496109, India
†Corresponding author E-Mail : prabhatgautam28@gmail.com (P. Gautam, CMRIT), thapar.neerajkuvema@gmail.com (N. Kumar, OPJU)
27 July 2025. pp. 277-284
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Abstract

Efficient donor-acceptor (D-A) molecular scaffolds should be developed for the advancement of organic solar cells (OSCs). Density functional theory (DFT) and time-dependent density functional theory (TDDFT) studies provide an effective methodology to perform initial studies to design and investigate D-A molecular systems. Two fluorine-substituted bis-benzothiadiazoles (FBBTs) are designed and optimized using the DFT method. The results show better planarity for FBBT2, which is attributed to π-extension between the FBBT units. A series of D-A small molecules CB1-4 are designed utilizing FBBT2 to study the effect of systematically substituting carbazole donor and cyano-based acceptor groups on the optoelectronic properties of FBBT. DFT calculations are performed using the B3LYP functional. The designed D-A scaffolds exhibit systematic tuning of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO), HOMO-LUMO gap (from 2.333 eV to 1.825 eV). The observed HOMO-LUMO gap follows the trend CB1 > CB2 > CB4 > CB3. The Voc (open-circuit voltage) and power conversion efficiency (PCE) for CB1-4 are presented with the PC71BM acceptor. The overall trend observed for the Voc follows the order CB1 < CB4 < CB2 < CB3. The PCE trend observed using the Scharber model follows the trend CB3 > CB4 > CB2 > CB1. The results show that end cap modeling of π-extended FBBT with cyano-based acceptor groups significantly improves the observed PCE and Voc.

Keywords
bis-benzothiadiazoles
density functional theory
time-dependent density functional theory
optoelectronic properties
solar cell properties
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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 : 35
  • No :7
  • Pages :277-284
  • Received Date : 2025-05-02
  • Revised Date : 2025-07-09
  • Accepted Date : 2025-07-09
  • DOI :https://doi.org/10.3740/MRSK.2025.35.7.277
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