Acta Physica Sinica, Volume. 68, Issue 20, 207302-1(2019)
Figures & Tables(10)
Fig. 1. The geometry of the Si(100) surface, in which dark blue and red are used to mark the Si atoms in the high and low positions in the Si-Si dimer: (a) Top view; (b) side view.Si(100)表面的几何结构, 其中深蓝色和红色用于标记Si-Si二聚体中高和低两种位置的Si原子 (a)俯视图; (b)侧视图
Fig. 2. Al atom adsorption on the clean Si (100)
Fig. 3. Bader charge transfer for Al atom adsorption on (a) the clean Si (100)
Fig. 4. Al atoms on clean, H-terminate and Cl-terminate Si(100) surfaces: (a) Diffusion paths; (b) diffusion barriers.Al原子在清洁、H钝化、Cl钝化Si(100)表面 (a)扩散路径和; (b)扩散能垒
Fig. 5. (a) and (b) are the top and side views of the clean Si (111) surface, respectively;
Fig. 6. Al atom adsorbed on clean, H-terminate, Cl-terminate Si(111) surface: (a) Top view; (b) side view; (c) differential charge imageAl原子吸附在清洁、H钝化、Cl钝化Si(111)表面的(a)俯视图, (b)侧视图, (c)差分电荷密度图
Fig. 7. Al atoms on clean, H-terminate, and Cl-terminate Si(111) surfaces: (a) Diffusion paths; (b) diffusion barriers.Al原子在清洁、H钝化、Cl钝化Si(111)表面 (a)扩散路径; (b)扩散能垒
Table 1.
Adsorption energy Ead(eV) and structural parameters of Al atom adsorbed on clean, H-terminate and Cl-terminate Si(100) surface; Si—Si is the bond length of dimer Si—Si, Si—Aladjacent is the distance between the Al atom and the adjacent Si atom.
Al原子吸附在清洁、H钝化和Cl钝化Si(100)表面的吸附能Ead(eV)和结构参数; 其中Si—Si为二聚体Si—Si的键长, Si—Aladjacent为Al原子与邻近Si原子之间的距离
View tableView in ArticleTable 1.
Adsorption energy Ead(eV) and structural parameters of Al atom adsorbed on clean, H-terminate and Cl-terminate Si(100) surface; Si—Si is the bond length of dimer Si—Si, Si—Aladjacent is the distance between the Al atom and the adjacent Si atom.
Al原子吸附在清洁、H钝化和Cl钝化Si(100)表面的吸附能Ead(eV)和结构参数; 其中Si—Si为二聚体Si—Si的键长, Si—Aladjacent为Al原子与邻近Si原子之间的距离
Si(100) surface Site Eads/eV Si—Si/Å Si—Aladjacent/Å Bare Tr 4.01 2.77 2.45 M 3.96 2.43 2.52 H 3.63 2.45 2.45 H-terminate Tr 1.54 2.41 2.69 T 1.50 2.40 2.69 H 1.37 2.40 2.98 Cl-terminate T 2.03 2.42 2.87 M 1.17 2.40 1.17 B 2.04 2.42 4.09 H 1.80 2.39 2.83
Table 2.
Al atom adsorption in the clean, H-terminate, Cl-terminate Si (111) geometric site, where Eads is the adsorption energy of the adjacent site; d1, d2 and d3 are the distance between the Al atom and the adjacent three Si atoms, h is the distance between the Al atom and the adjacent Si atom in the vertical direction.
Al原子吸附在清洁、H钝化、Cl钝化Si(111)的几何位点, 其中Eads为对应位点的吸附能, d1, d2, d3为Al原子与邻近三个Si原子之间的距离, h为竖直方向Al原子与邻近Si原子之间的距离
View tableView in ArticleTable 2.
Al atom adsorption in the clean, H-terminate, Cl-terminate Si (111) geometric site, where Eads is the adsorption energy of the adjacent site; d1, d2 and d3 are the distance between the Al atom and the adjacent three Si atoms, h is the distance between the Al atom and the adjacent Si atom in the vertical direction.
Al原子吸附在清洁、H钝化、Cl钝化Si(111)的几何位点, 其中Eads为对应位点的吸附能, d1, d2, d3为Al原子与邻近三个Si原子之间的距离, h为竖直方向Al原子与邻近Si原子之间的距离
Si(111) surface Site Eads/eV d1/Å d2/Å d3/Å h/Å Bare T4 4.51 2.55 2.55 2.55 2.57 H3 4.35 2.52 2.52 2.52 5.37 H-terminate T4 1.36 3.09 3.06 3.05 2.71 H3 1.13 2.93 2.95 2.92 5.76 Cl-terminate T4 2.03 4.27 4.28 4.26 4.38 H3 1.99 4.08 4.14 4.18 7.35
Table 3.
Diffusion path and diffusion energy of Al atom adsorbed on clean, H-terminate, Cl-terminate Si(100) and Si(111) surfaces.
Al原子吸附在清洁、H钝化、Cl钝化Si(100)和Si(111)表面的扩散路径和扩散能垒
View tableView in ArticleTable 3.
Diffusion path and diffusion energy of Al atom adsorbed on clean, H-terminate, Cl-terminate Si(100) and Si(111) surfaces.
Al原子吸附在清洁、H钝化、Cl钝化Si(100)和Si(111)表面的扩散路径和扩散能垒
Type Si(100) Si(111) Bare H-terminate Cl-terminate Bare H-terminate Cl-terminate Path Tr→ M H→ $H'$ H→ $H'$ T4→ H3 T4→ H3 T4→ H3 Eads/eV 0.60 0.38 0.13 0.65 0.05 0.14
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Heng Zhang, Yan Huang, Wang-Zhou Shi, Xiao-Hao Zhou, Xiao-Shuang Chen.
Paper Information
Received: May. 22, 2019
Accepted: --
Published Online: Sep. 17, 2020
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