کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
1674060 1008957 2008 5 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
Molecular design of high performance fused heteroacene radical cations: A DFT study
موضوعات مرتبط
مهندسی و علوم پایه مهندسی مواد فناوری نانو (نانو تکنولوژی)
پیش نمایش صفحه اول مقاله
Molecular design of high performance fused heteroacene radical cations: A DFT study
چکیده انگلیسی

Hybrid density functional theory (DFT) calculations have been carried out for neutral and radical cation of fused furan oligomer, denoted by F(n) where n means number of furan rings in the oligomer, to elucidate the electronic structures at ground and low-lying excited states. A polymer of fused furan was also investigated using one-dimensional periodic boundary condition (PBC) for comparison. It was found that the reorganization energy of radical cation of F(n) from vertical hole trapping point to its relaxed structure is significantly small. Also, the reorganization energy decreased gradually with increasing n, indicating that F(n) has an effective hole transport property. It was found that the cation radical of F(n) has a low energy band at near IR region, which is strongly correlated to hole conductivity. The relation between the electronic states and hole conductivity was discussed on the basis of theoretical calculations.

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Thin Solid Films - Volume 516, Issue 9, 3 March 2008, Pages 2421–2425
نویسندگان
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