Heterojunction solar cell based on donor–acceptor pi-conjugated naphthalene bisbenzimidazole, perylene bisbenzimidazole, and naphthalene imidazole: A spectroscopic, microscopic and DFT assessment
Küçük Resim Yok
Tarih
2023
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier B.V.
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
This study represents detailed vibrational analysis of naphthalene bisbenzimidazole (NBBI), perylene bisbenzimidazole (PBBI), and naphthalene imidazole (NI) by vibrational spectroscopic (Fourier Transform Infrared (FT-IR) and Raman), Atomic Force Microscopic (AFM) and quantum chemical studies for the first time. These sorts of compounds provide an opportunity to build potential n-type organic thin film phototransistors which can be used as organic semiconductors. Optimized molecular structures and vibrational wavenumbers of these molecules in their ground states have been calculated by Density Functional Theory (DFT) using B3LYP functional with 6-311++G(d,p) basis set. Finally, theoretical UV–Visible spectrum was predicted and Light Harvesting Efficiencies (LHE) were evaluated. AFM analysis revealed that PBBI has the highest surface roughness thus exhibits an increase in high Jsc value and high conversion efficiency. © 2023 Elsevier B.V.
Açıklama
Anahtar Kelimeler
DFT, Heterojunction solar cell, Naphthalene bisbenzimidazole, Naphthalene imidazole, Perylene bisbenzimidazole, Vibrational spectroscopy, Conversion efficiency, Ground state, Heterojunctions, Naphthalene, Polycyclic aromatic hydrocarbons, Quantum chemistry, Solar cells, Spectroscopic analysis, Surface roughness, Atomic force, Cell-based, Density-functional-theory, Donor/acceptor, Heterojunction solar cells, Imidazol, Naphthalene bisbenzimidazole, Naphthalene imidazole, Perylene bisbenzimidazole, Perylenes, Density functional theory
Kaynak
Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
WoS Q Değeri
Scopus Q Değeri
Q2
Cilt
294
