کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6670150 | 465024 | 2016 | 6 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
The electro-optical and charge transport study of imidazolidin derivative: Quantum chemical investigations
ترجمه فارسی عنوان
بررسی الکترو نوری و بار حمل و نقل مشتق شده از ایزادولیزین: تحقیقات شیمیایی کوانتومی
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کلمات کلیدی
نیمه هادی ها، محاسبات اولیه ابتدائی خواص الکترونیکی، خواص حمل و نقل، خواص نوری،
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
چکیده انگلیسی
Imidazolidin derivatives gained significant attention in our daily life from better biological activity to the semiconducting materials. The present investigation deals with the in depth study of (Z)-2-sulfanylidene-5-(thiophen-2-ylmethylidene)imidazolidin-4-one (STMI) with respect to their structural, electronic, optical and charge transport properties as semiconducting material. The ground and first excited state geometries were optimized by applying density functional theory (DFT) and time dependent DFT, respectively. The light has been shed on the frontier molecular orbitals (FMOs) and observed comprehensible intramolecular charge transfer (ICT) from the highest occupied molecular orbitals (HOMOs) to the lowest unoccupied molecular orbitals (LUMOs). The absorption, emission, ionization potentials (IP), electron affinities (EA), total and partial densities of states and structure-property relationship have been discussed. Finally, hole as well as electron reorganization energies, transfer integrals and intrinsic mobilities have been calculated then charge transport behavior of STMI was discussed, intensively.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Saudi Chemical Society - Volume 20, Issue 6, November 2016, Pages 680-685
Journal: Journal of Saudi Chemical Society - Volume 20, Issue 6, November 2016, Pages 680-685
نویسندگان
Ahmad Irfan, Abdullah G. Al-Sehemi, Shabbir Muhammad, Aijaz R. Chaudhry, Abul Kalam, Mohd Shkir, A.E. AL-Salami, Abdullah M. Asiri,