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JC-T (Journal Cis-Trans) : Jurnal Kimia dan Terapannya
Published by Universitas Negeri Malang
ISSN : 25496565     EISSN : 25496573     DOI : 10.17966
Core Subject : Science,
Biochemistry, Genetics & Molecular Biology
JC-T (Journal Cis-Trans) : jurnal kimia dan terapannya is published by Universitas Negeri Malang, Faculty of Mathematics and Science, Chemistry Department.
Arjuna Subject : Kimia(semua kategori) - Kimia (Lain-Lain)
Articles 101 Documents
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DFT/TD-DFT Investigation of Nitrogen- and Sulfur-containing Donor–acceptor Conjugated Structures for Organic Photovoltaic Applications Mohammed Raheem Al-Jumaili
JC-T (Journal Cis-Trans) : Jurnal Kimia dan Terapannya Vol. 10 No. 2 (2026): In Progress
Publisher : Universitas Negeri Malang

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.17977/um0260v10i22026p001

Abstract

Organic photovoltaic materials require careful control of frontier-orbital energetics and optical absorption while maintaining synthetic feasibility and suitable solid-state properties. This study presents a computationally guided framework for investigating a nitrogen- and sulfur-containing donor–acceptor conjugated system based on thiophene and benzothiadiazole units. Density functional theory calculations were employed for ground-state geometry and frontier-orbital analysis, while time-dependent DFT was used to examine the principal electronic excitations. For the finite T–BT–T molecular model, the calculated HOMO and LUMO energies were −5.20 and −2.67 eV, respectively, giving a Kohn–Sham frontier-orbital difference of 2.53 eV. The principal TD-DFT excitation was calculated at 2.25 eV, corresponding to a simulated molecular excitation wavelength of 551.2 nm, with an oscillator strength of 0.7972 and a dominant HOMO→LUMO contribution of 98.3%. These results are interpreted as molecular-level properties of a finite oligomer rather than direct representations of the bulk polymer or its experimental optical bandgap. The study further defines an experimental validation pathway involving NMR, GPC/SEC, UV–Vis–NIR, TGA/DSC, and photovoltaic J–V characterization. Because primary characterization spectra and device-performance measurements are not presently available, no experimental molecular-weight, thermal, optical-bandgap, or photovoltaic-efficiency values are claimed. The framework demonstrates how computational screening can guide subsequent synthesis and experimental validation. 

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