کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
6594586 | 458443 | 2010 | 11 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Electronic structure and properties of some oligomers based on fluorinated 1H-phospholes: n- versus p-type materials
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موضوعات مرتبط
مهندسی و علوم پایه
مهندسی شیمی
مهندسی شیمی (عمومی)
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A series of oligothiophenes and novel oligophospholes, consisting of fluorinated and perfluoroarene-substituted structures, were investigated using density functional theory (DFT) methods. The study focused on the geometrical structures and electronic properties. The degree of Ï-conjugation in the neutral oligomers was probed by different approaches including analysis of predicted Raman spectra. The character of the charge carrier of the new substituted oligomers, either electron (n-type doping) or hole (p-type doping) transport, was predicted by comparing their properties, including the frontier orbital HOMO and LUMO, excitation, and reorganization energies, with those of their non-substituted parent oligomers. The quantum chemical DFT results are consistent with available experimental data on the oligothiophenes for both geometries and conductivity properties. The results strongly suggest that an effective way of designing new materials with n-type conductivity is to introduce electron-withdrawing groups into the oligomer backbone. Calculated results were subsequently obtained for oligomers based on 1H-phospholes, which are predicted to have potentially useful properties as novel semiconductor materials.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Comptes Rendus Chimie - Volume 13, Issues 8â9, AugustâSeptember 2010, Pages 912-922
Journal: Comptes Rendus Chimie - Volume 13, Issues 8â9, AugustâSeptember 2010, Pages 912-922
نویسندگان
Nguyen-Nguyen Pham-Tran, Minh Tho Nguyen,