First-principles study on the diffusion dynamics of Al atoms on Si surface

Heng Zhang; Yan Huang; Wang-Zhou Shi; Xiao-Hao Zhou; Xiao-Shuang Chen

doi:10.7498/aps.68.20190783

Journals >Acta Physica Sinica >Volume 68 >Issue 20 >Page 207302-1 > Article

Acta Physica Sinica
Vol. 68, Issue 20, 207302-1 (2019)

First-principles study on the diffusion dynamics of Al atoms on Si surface

Heng Zhang^1、2, Yan Huang¹, Wang-Zhou Shi², Xiao-Hao Zhou^1、*, and Xiao-Shuang Chen¹

Author Affiliations

¹State Key Laboratory of Infrared Physics, Shanghai Institute of Technical Physics, Chinese Academy of Sciences, Shanghai 200083, China

²School of Mathematics and Physics, Shanghai Normal University, Shanghai 200234, China

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DOI: 10.7498/aps.68.20190783 Cite this Article

Heng Zhang, Yan Huang, Wang-Zhou Shi, Xiao-Hao Zhou, Xiao-Shuang Chen. First-principles study on the diffusion dynamics of Al atoms on Si surface[J]. Acta Physica Sinica, 2019, 68(20): 207302-1 Copy Citation Text

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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. 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

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Al atom adsorption on the clean Si (100) Tr site, H-terminate Si (100) H site and Cl-terminate Si (100) surface H site: (a) Top view; (b) side view; (c) differential charge image.Al原子吸附在清洁Si(100) Tr位点、H钝化Si(100) H位点和Cl钝化Si(100) 表面H位点 (a)俯视图; (b)侧视图; (c)差分电荷密度图

Fig. 2. Al atom adsorption on the clean Si (100) Tr site, H-terminate Si (100) H site and Cl-terminate Si (100) surface H site: (a) Top view; (b) side view; (c) differential charge image. Al原子吸附在清洁Si(100) Tr位点、H钝化Si(100) H位点和Cl钝化Si(100) 表面H位点　(a)俯视图; (b)侧视图; (c)差分电荷密度图

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Fig. 3. Bader charge transfer for Al atom adsorption on (a) the clean Si (100) Tr site, (b) H-terminate Si (100) H site and (c) Cl-terminate Si (100) surface H site. Al原子吸附在(a)清洁、(b)氢化、(c)氯化Si(100)表面后差分电荷图和Bader电子转移情况

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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

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Fig. 5. (a) and (b) are the top and side views of the clean Si (111) surface, respectively; T₁, B₂, H₃ and T₄ are the four highly symmetric sites of adsorption of Al atoms on the Si(111) surface. (a)和(b)分别为清洁Si(111)表面俯视图和侧视图T₁, B₂, H₃和T₄为Al原子在Si(111)表面的吸附的四个高对称位

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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

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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

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Si(100) surface	Site	E_ads/eV	Si—Si/Å	Si—Al_adjacent/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 1.

Adsorption energy E_ad(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—Al_adjacent 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E_ad(eV)和结构参数; 其中Si—Si为二聚体Si—Si的键长, Si—Al_adjacent为Al原子与邻近Si原子之间的距离

Si(111) surface	Site	E_ads/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 2.

Al atom adsorption in the clean, H-terminate, Cl-terminate Si (111) geometric site, where E_ads 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E_ads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

Type	Si(100)			Si(111)
Type	Bare	H-terminate	Cl-terminate	Bare	H-terminate	Cl-terminate
Path	T_r→ M	H→ $H'$	H→ $H'$	T₄→ H₃	T₄→ H₃	T₄→ H₃
E_ads/eV	0.60	0.38	0.13	0.65	0.05	0.14

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

Heng Zhang, Yan Huang, Wang-Zhou Shi, Xiao-Hao Zhou, Xiao-Shuang Chen. First-principles study on the diffusion dynamics of Al atoms on Si surface[J]. Acta Physica Sinica, 2019, 68(20): 207302-1

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