Theoretical investigation of novel electron donors for bulk heterojunction solar cells with potential photovoltaic characteristics
Küçük Resim Yok
Tarih
2023
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier Inc.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
Engineering electronic organic donor materials are one of the most critical steps in producing bulk-heterojunction solar cells (BHJ) with good photovoltaic properties. Compared to standard donor materials, electron donors derived from thiophene have made significant progress as they can be better suited for optoelectronics and are cheaper and more stable. Therefore, the use of new thiophene derivatives (M1-M4) as donor molecules in BHJs has been the subject of this extensive theoretical analysis. Density functional theory (DFT) and time-dependent DFT (TD-DFT) computations have been used to investigate the boundary molecular orbital (FMO) analysis, the density of states analysis, electron and hole reorganization energy, molecular electrostatic potential, global reactivity parameters, and photovoltaic properties. The effects of end-donor modifications on the photovoltaic and electronic characteristics of the new molecules (M1-M4) are investigated. According to the results, the molecules have good optical properties, a small band gap, a perfect open-circuit voltage, and a good alignment energy level between the designated donor molecules and the acceptor phenyl-C61-butyric acid methyl ester (PCBM). These results suggest that further research in this area could enhance the efficacy of organic solar cells. © 2023 Elsevier Inc.
Açıklama
Anahtar Kelimeler
Electron donor, Optical properties, Organic solar cells, TD-DFT, Thiophene, Butyric acid, Cell engineering, Density functional theory, Electrons, Energy gap, Heterojunctions, Molecular orbitals, Molecules, Open circuit voltage, Organic solar cells, Photovoltaic effects, Solar power generation, Thiophene, Bulk-heterojunction solar cells, Critical steps, Donor materials, Donor molecules, Electron donors, Organic donors, Photovoltaic characteristics, Photovoltaic property, Theoretical investigations, Time-dependent DFT, Optical properties, butyric acid, electrophile, nucleophile, thiophene derivative, ester, thiophene derivative, Article, cell membrane potential, controlled study, density functional theory, density state analysis, electron, electron transport, electrophilicity, energy conversion, human, molecular biology, molecular electrostatic potential, molecule, quantum chemistry, quantum theory, solar energy, solar radiation, static electricity, Density Functional Theory, Electronics, Electrons, Esters, Thiophenes
Kaynak
Journal of Molecular Graphics and Modelling
WoS Q Değeri
Scopus Q Değeri
Q2
Cilt
125
