Issue 8, 2025, Issue in Progress

Enhancing the photovoltaic properties of phenylsulfonyl carbazole-based materials by incorporating a thiophene ring and end-capped acceptors for organic solar cells: a DFT approach

Abstract

In the present study, phenylsulfonyl carbazole-based organic chromophores, abbreviated as PSCD1–PSCD6, were designed through tailoring the terminal group of a PSCR chromophore. Quantum chemical studies were carried out using the M06/6-311G(d,p) functional to understand the electronic, structural, chemical, and optical properties of the title chromophores. All the derivatives exhibited reduced band gaps with ΔE = 2.742–3.025 eV and significant bathochromic shifts with λmax = 496.891–545.009 nm compared with PSCR. DOS and TDM investigations revealed that the central acceptor moiety plays a crucial role in charge transfer. The minimal binding energy values for PSCD1–PSCD6 indicated a greater rate of exciton dissociation and more effective charge transfer than PSCR. The studied compounds exhibited open-circuit voltages (Voc) ranging from 1.015 to 1.720 V. PSCD4 showed a significantly reduced band gap of 2.742 eV and a red-shifted absorption maximum of 545.009 nm, among all the studied chromophores. These findings suggest that all the designed organic chromophores might be utilized as reasonable photovoltaic materials.

Graphical abstract: Enhancing the photovoltaic properties of phenylsulfonyl carbazole-based materials by incorporating a thiophene ring and end-capped acceptors for organic solar cells: a DFT approach

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Article information

Article type
Paper
Submitted
22 Aug 2024
Accepted
06 Feb 2025
First published
24 Feb 2025
This article is Open Access
Creative Commons BY-NC license

RSC Adv., 2025,15, 5965-5976

Enhancing the photovoltaic properties of phenylsulfonyl carbazole-based materials by incorporating a thiophene ring and end-capped acceptors for organic solar cells: a DFT approach

M. Khalid, L. Amir, M. Arshad, I. Shafiq, A. A. C. Braga and K. A. Alrashidi, RSC Adv., 2025, 15, 5965 DOI: 10.1039/D4RA06073C

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