کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5423901 | 1395806 | 2009 | 10 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Molecular dynamics simulation comparison of atomic scale intermixing at the amorphous Al2O3/semiconductor interface for a-Al2O3/Ge, a-Al2O3/InGaAs, and a-Al2O3/InAlAs/InGaAs
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
شیمی تئوریک و عملی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
The structural properties of a-Al2O3/Ge, a-Al2O3/In0.5Ga0.5As and a-Al2O3/In0.5Al0.5As/InGaAs interfaces were investigated by density-functional theory (DFT) molecular dynamics (MD) simulations. Realistic a-Al2O3 samples were generated using a hybrid classical-DFT MD “melt and quench” approach. The interfaces were formed by annealing at 700Â K/800Â K and 1100Â K with subsequent cooling and relaxation. The a-Al2O3/Ge interface demonstrates pronounced interface intermixing and interface bonding exclusively through Al-O-Ge bonds generating high interface polarity. In contrast, the a-Al2O3/InGaAs interface has no intermixing, Al-As and O-In/Ga bonding, low interface polarity due to nearly compensating interface dipoles, and low substrate deformation. The a-Al2O3/InAlAs interface demonstrated mild intermixing with some substrate Al atoms being adsorbed into the oxide, mixed Al-As/O and O-Al/In bonding, medium interface polarity, and medium substrate deformation. The simulated results demonstrate strong correlation to experimental measurements and illustrate the role of weak bonding in generating an unpinned interface for metal oxide/semiconductor interfaces.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Surface Science - Volume 603, Issue 21, 1 November 2009, Pages 3191-3200
Journal: Surface Science - Volume 603, Issue 21, 1 November 2009, Pages 3191-3200
نویسندگان
Evgueni A. Chagarov, Andrew C. Kummel,