کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5367268 | 1388364 | 2009 | 4 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Initial growth mechanism of atomic layer deposition of ZnO on the hydroxylated Si(1Â 0Â 0)-2Ã1: A density functional theory study
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
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چکیده انگلیسی
Density functional theory (DFT) is employed to investigate the initial growth mechanism of atomic layer deposition (ALD) of ZnO on the hydroxylated silicon surfaces. Both the diethylzinc (DEZn) and the H2O half-reactions proceed through an analogous trapping-mediated mechanism. By comparison of the reactions on silicon surfaces with single and double hydroxyl sites, we find that the existence of neighboring hydroxyl can facilitate the adsorption of DEZn and lower the activation barrier. Also, we find that it is both thermodynamically and kinetically more favorable for the reactions on silicon surfaces with double hydroxyl sites. In addition, calculations show that the DEZn half-reaction is more favorable as compared to the H2O half-reaction.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Applied Surface Science - Volume 255, Issue 11, 15 March 2009, Pages 5742-5745
Journal: Applied Surface Science - Volume 255, Issue 11, 15 March 2009, Pages 5742-5745
نویسندگان
Jie Ren,