Theoretical investigation of N-fused heterocyclic small-molecule donors end-capped with 2-(2-thienylmethylene)malononitrile for organic solar cells

Current Chemistry Letters 2026 Open access

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Authors: Ikram Mennas, Jaouad Ouhrira, Yahya Mekaoui, Redouan Elharkaoui, El Mostafa Benharafa, Mohamed Omari, Abdelah Zeroual, Bouzid Manaut, Mohammed El Idrissi
DOI: 10.5267/j.ccl.2026.5.004
Cited by: 1
References: 1

Abstract

The design of new high-performance donor materials remains a major challenge for improving organic solar cells (OSCs). In this study, four N-fused heterocyclic small-molecule donor analogues symmetrically end-capped with 2-(2-thienylmethylene)malononitrile units were theoretically investigated by DFT and TD-DFT methods. The studied systems consist of a zolpidem-inspired analogue (M1), a temozolomide-inspired analogue (M2), a tryptanthrin-inspired analogue (M3), and an extended tryptanthrin-like fused analogue (M4). Their electronic, optical, and photovoltaic properties are analyzed to evaluate their suitability for OSC applications.

Fields of Study & Subjects

Organic Electronics and Photovoltaics Organic Light-Emitting Diodes Research Synthesis and properties of polymers

Publication details

Journal / source
Current Chemistry Letters
Publisher
Growing Science
Volume
15
Issue
3
Pages
533–544
Publication date
1 January 2026