Growth of alpha-axis ZnO films on the defective substrate with different O/Zn ratios: A reactive force field based molecular dynamics study

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	Growth of alpha-axis ZnO films on the defective substrate with different O/Zn ratios: A reactive force field based molecular dynamics study
	L.; Shahzad Liu, M. B.; Qi, Y.
	2015
发表期刊	Journal of Alloys and Compounds
ISSN	0925-8388
卷号	628 页码:317-324
摘要	The understanding of the growth process and formation mechanism of non-polar ZnO films in atomic-scale is crucial in adjusting and controlling the film deposition conditions. Using the advanced reactive force field based molecular dynamics method, we theoretically studied the effect of O/Zn ratios (8/1010/8) on the quality of ZnO films. The comprehensive investigation of energy and temperature fluctuation profile, radial distribution function, the sputtering and injecting phenomenon, and layer coverage indicated that the film grown under stoichiometric conditions possesses the optimized quality. Furthermore, the auto-transformation ability of the substrate from defective to perfect stacking was presented and discussed by comparing to the perfect structure. The instant film growth configurations, atomic layer snapshots, and the interfacial morphology evolution were provided step-by-step to reveal the defect type and initial film nucleation and growth mechanism. (C) 2014 Elsevier B.V. All rights reserved.
部门归属	[liu, l. ; shahzad, m. babar ; qi, y.] northeastern univ, sch sci, inst mat phys & chem, shenyang 110819, peoples r china. [shahzad, m. babar] chinese acad sci, inst met res, shenyang 110016, peoples r china. ; qi, y (reprint author), northeastern univ, sch sci, inst mat phys & chem, shenyang 110819, peoples r china. ; qiyang@imp.neu.edu.cn
关键词	Zinc Oxide Non-polar Thin Films Atomic Scale Structure Point Defects Molecular Dynamics Simulations Atomic Layer Deposition Beam Epitaxy Thin-films Zinc-oxide Plane Sapphire Homoepitaxial Growth Optical-properties Temperature Orientation Nanogenerators
URL	查看原文
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/73864
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L.,Shahzad Liu, M. B.,Qi, Y.. Growth of alpha-axis ZnO films on the defective substrate with different O/Zn ratios: A reactive force field based molecular dynamics study[J]. Journal of Alloys and Compounds,2015,628:317-324.
APA	L.,Shahzad Liu, M. B.,&Qi, Y..(2015).Growth of alpha-axis ZnO films on the defective substrate with different O/Zn ratios: A reactive force field based molecular dynamics study.Journal of Alloys and Compounds,628,317-324.
MLA	L.,et al."Growth of alpha-axis ZnO films on the defective substrate with different O/Zn ratios: A reactive force field based molecular dynamics study".Journal of Alloys and Compounds 628(2015):317-324.