این سایت در حال حاضر پشتیبانی نمی شود و امکان دارد داده های نشریات بروز نباشند
Physical Chemistry Research، جلد ۱۳، شماره ۲، صفحات ۱۹۷-۲۱۵
عنوان فارسی
چکیده فارسی مقاله
کلیدواژه‌های فارسی مقاله
عنوان انگلیسی Computational DFT Study on Donor and Spacer Substitution in Arylamine-Based Push-Pull Molecules for Enhanced Photovoltaic Performance
چکیده انگلیسی مقاله In this research, we will shed light on four simple molecules of the “push-pull” types (DPMA-T-DCV, DPMA-Se-DCV, MeCz-T-DCV and MeCz-Se-DCV) by investigating the impact of substituting the electron-donor block diphenylmethylamine (DPMA) by a N-methyl carbazol-3-yl group (MeCz) and replacing the thiophene π-spacer by a selenophene, while keeping the dicyanovinyl (DCV) group constant. These molecules are optimized by the DFT method at CAM-B3LYP functional level of the theory and 6-311G (d,p) basis set. Quantum chemical calculations show that these new compounds are suitable for use as electron donors in combination with acceptors such as phenyl-C61-butyric acid methyl ester (PCBM) in bulk-heterojunction solar cells for several reasons, including: i) all molecules present good optical properties and absorb in the visible zone between 507.03-587.72 nm, these values are almost similar to the experimental results 467-514 nm. ii) the energy gaps of the four investigated molecules range from 1.24 eV to 2.011 eV, which shows that all energy gaps are in good accordance with the condition to be used as a photovoltaic material. Additionally, our results indicate a significant increase in the energy gap (0.30 eV) when substituting DPMA by MeCz in the thiophene series, aligning well with experimental observations (approximately 0.27 eV).
کلیدواژه‌های انگلیسی مقاله Density functional theory,organic solar cells,Donor,acceptor,Photoconversion yield
نویسندگان مقاله Boutkbout Nait Moudou Mouad |
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco

EL Ouafy Hayat |
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco

Halil Loubna |
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco

Aamor Mouna |
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco

Naciri Soukaina |
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco

Reda Chriyaa Mohamed |
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco

Iken Walid |
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Sciences and Technics, Sultan Moulay Slimane University, Beni Mellal, Morocco

EL Ouafy Tarik |
Laboratory of Engineering in Chemistry and Physics of Matter, Faculty of Medicine and Pharmacy, Sultan Moulay Slimane University, Beni Mellal, Morocco

نشانی اینترنتی https://www.physchemres.org/article_214477_d9c6b579710f1e2b8b5175fd1d7c6016.pdf
فایل مقاله فایلی برای مقاله ذخیره نشده است
کد مقاله (doi)
زبان مقاله منتشر شده en
موضوعات مقاله منتشر شده
نوع مقاله منتشر شده
برگشت به: صفحه اول پایگاه   |   نسخه مرتبط   |   نشریه مرتبط   |   فهرست نشریات