金属Al诱导Si晶化的Al/Si异质薄膜的原子输运模拟  

Atomic Transport Simulation on Al Induced Si Crystallization of Al/Si Heterogeneous Films

作　　者：侯毅 王宁[1] 谯进玉 侯君祎 严汝阳 吴芳芳 马晓波[1] 陈焕铭[1] HOU Yi;WANG Ning;QIAO Jinyu;HOU Junyi;YAN Ruyang;WU Fangfang;MA Xiaobo;CHEN Huanming(School of Physics,Ningxia University,Yinchuan 750021,China)

机构地区：[1]宁夏大学物理学院,宁夏银川750021

出　　处：《河南科技》2023年第20期76-79,共4页Henan Science and Technology

基　　金：国家自然科学基金资助(NSFC 12164035)。

摘　　要：【目的】从原子层次分析金属Al诱导Si晶化的物理过程与机理。【方法】运用第一性原理计算方法,对Al/Si异质非晶薄膜在热处理过程中Si的晶化过程进行理论计算与模拟。【结果】结果表明,Al/Si异质薄膜在热处理过程中Al、Si原子发生了互扩散现象。随热处理时间的延长,膜层系统进入能量更低较为稳定的状态。Al原子逐步上移,Si原子逐步下移,在结构演变的过程中逐步实现Al/Si异质膜层的翻转。【结论】Al原子引起Si原子之间成键状态的变化,Al原子的库仑屏蔽作用使得Si—Si键的强度减弱,Al原子扩散进入Si层具有能量优势,降低了Si的晶化能垒,有利于Si原子的迁移并结晶。[Purposes]This paper aims to analyze the physical process and mechanism of Al induced Si crystallization at atomic level.[Methods]The crystallization process of Al/Si heterogeneous amorphous films during heat treatment was calculated by the first principles method.[Findings]The results show that Al/Si atoms interdiffusion occurs during the heat treatment of Al/Si heterogeneous films.With the extension of heat treatment time,the film system gets into a stable state with lower energy.Al atoms move up,while Si atoms move down,and the Al/Si heterogeneous films inverted gradually.[Conclusions]The reason is that the Al atoms change the bonding state between Si atoms,the strength of Si-Si bond is weakened by the Coulomb shielding effect of Al atoms,which gives the diffusion of Al atoms into the Si layer an energy advantage,reduces the crystallization energy barrier of Si and is conducive to the migration and crystallization of Si atoms at lower temperatures.

关 键 词：金属诱导晶化 异质薄膜 原子输运 

分 类 号：TQ153.12[化学工程—电化学工业]