20 خرداد 1402
محمود تاجبخش

محمود تاجبخش

مرتبه علمی: استاد
نشانی: ایران- استان مازندران- شهرستان بابلسر- دانشگاه مازندران- دانشکده شیمی
تحصیلات: دکترای تخصصی / شیمی آلی
تلفن: 09111146981
دانشکده: دانشکده شیمی

مشخصات پژوهش

عنوان A theoretical investigation of the structural, electronic and UVevis absorption spectra of fullerene derivatives based on PC61B-NHCS compound
نوع پژوهش مقاله چاپ شده
کلیدواژه‌ها
Fullerene derivative Bulk heterojunction DFT UVeVis absorption B3LYP-D3
مجله MATERIALS CHEMISTRY AND PHYSICS
شناسه DOI 10.1016/j.matchemphys.2017.07.069
پژوهشگران محدثه کریمی نصب (نفر اول) ، محمود تاجبخش (نفر دوم) ، مسعود درویش گنجی (نفر سوم) ، حشمت اله علی نژاد (نفر چهارم)

چکیده

Fullerene derivatives, as novel acceptors, have been successfully applied in bulk heterojunction (BHJ) photovoltaic devices. A new fullerene derivative, PC61B-NHCS, has been recently synthesized as an electron acceptor for improving absorption and power conversion efficiency (PCE) by modifying [C60]- PCBM. In this work, we analyze the structural and electronic properties of PC61B-NHCS using density functional theory (DFT) calculations by employing a hybrid B3LYP-D3 level of theory. Also, we study the UVeVis absorption spectrum of this compound using time-dependent DFT (TD-DFT) method. The calculated results of energy levels and oscillator strengths are consistent with the available experimental data. Furthermore, we have investigated substituents effect on the LUMO levels and absorption spectra in designing the new acceptors. The results reveal that the methyl group on the para-position of the phenyl ring improves the electrical and optical properties of the complex under evaluation. The strong absorption in the visible region and an increase in the LUMO level of the presented complex can enhance the Jsc and Voc values of BHJ photovoltaic devices and therefore maximize the efficiency of BHJ photovoltaic devices. We hope our studies in the present work can offer a theoretical guideline in designing the fullerene-based acceptors for organic solar cells