کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5416267 | 1506883 | 2010 | 5 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Theoretical characterization of hole mobility in N,Nâ²-diphenyl-N,Nâ²-bis(3-methylphenyl)-(1,1â²-biphenyl)-4,4â²-diamine
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
Density-functional theory (DFT) and Marcus charge transport theory were employed to investigate the hole transport property of N,Nâ²-diphenyl-N,Nâ²-bis(3-methylphenyl)-(1,1â²-biphenyl)-4,4â²-diamine (TPD) which is a prototype of good hole-transporting materials. Using an incoherent transport model we calculated its hole mobility (μ). Both reorganization energy and electronic coupling, especially the electronic couplings are considered and calculated in detail. The factors influencing its electronic coupling are revealed. It has high hole transport efficiency (μ = 1.26 Ã 10â2 cm2/(V s)) and the reason was explained in terms of the spatial extent of the frontier orbitals.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Molecular Structure: THEOCHEM - Volume 962, Issues 1â3, 30 December 2010, Pages 80-84
Journal: Journal of Molecular Structure: THEOCHEM - Volume 962, Issues 1â3, 30 December 2010, Pages 80-84
نویسندگان
Hongze Gao,