Structural and electronic properties of organophosphorus-based systems as sensitizers in solar cells

• Published in: Materials today chemistry Vol. 20; p. 100469
• Main Authors: Ogunyemi, B.T., Adejoro, I.A.
• Format: Journal Article
• Language: English
• Published: Elsevier Ltd 01.06.2021
• Subjects: Conjugated materials; Optoelectronic devices; Organophospholes; Photosensitizers; Optoelectronic devices; Conjugated materials; Organophospholes; Photosensitizers
• ISSN: 2468-5194; 2468-5194
• DOI: 10.1016/j.mtchem.2021.100469

Considerable attention has been paid to modulating these organic π-conjugates to realize effective and efficient organic photovoltaic by the means of theoretical methods. In respect to this, six commonly used heterocyclic compounds: thiophine (Th), thienopyrazine (TP), benzothiadiazole (BD), quinoxahine (BP), benzobisthiadiazole (BBD), and thenothiadiazole (TD) were co-oligomerized with bisazaphosphole (BAP) and theoretically examined for use in solar cells using density functional theory and time-dependent density functional theory to evaluate their optical, electronic, and light harvesting efficiency, as well as voltaic properties. The results showed that TP, TD, BD, BP, and BDD were preferable for optimization of the bandgaps and molecular energy levels of these organophosphorus-based compounds over Th. heterocyclic compounds. The calculated electron transfer process to the conduction band of [6,6]-phenyl-C61-butyric acid methyl ester (PCBM) and the subsequent regeneration in BAP–BBD and PBAP (polybisazaphosphole)–TD were possible in organic voltaic cells, making these modeled compounds more proficient solar cell sensitizers. The method used can be explored in understanding the relationship between electronic properties and molecular structure of other materials for electronic devices. •The use of computational methods accelerates the search for optimal and efficient organic solar cell materials.•Six commonly used heterocyclic compounds were theoretically examined using DFT and TD–DFT.•Through this, innovative structural designs and distinctive electronic properties were obtained.•The results provided some good reference to the control of band gap and molecular energy of studied materials.