Molecular dynamics simulation of atomic hydrogen diffusion in strained amorphous silica

作     者：Fu-Jie Zhang Bao-Hua Zhou Xiao Liu Yu Song Xu Zuo 张福杰;周保花;刘笑;宋宇;左旭

作者机构：College of Electronic Information and Optical EngineeringNankai UniversityTianjin 300071China Microsystem and Terahertz Research CenterChina Academy of Engineering PhysicsChengdu 610200China Institute of Electronic EngineeringChina Academy of Engineering PhysicsMianyang 621999China Key Laboratory of Photoelectronic Thin Film Devices and Technology of TianjinTianjin 300350China 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2020年第29卷第2期

页      面：407-413页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 0703[理学-化学] 070301[理学-无机化学] 

基　　金：Project supported by the Science Challenge Project,China(Grant No.TZ2016003-1-105) the CAEP Microsystem and THz Science and Technology Foundation,China(Grant No.CAEPMT201501) 

主　　题：molecular dynamics tensile strain amorphous SiO2 hydrogen diffusion 

摘      要：Understanding hydrogen diffusion in amorphous SiO2(a-SiO2),especially under strain,is of prominent importance for improving the reliability of semiconducting devices,such as metal-oxide-semiconductor field effect *** this work,the diffusion of hydrogen atom in a-SiO2 under strain is simulated by using molecular dynamics(MD)with the ReaxFF force field.A defect-free a-SiO2 atomic model,of which the local structure parameters accord well with the experimental results,is *** is applied by using the uniaxial tensile method,and the values of maximum strain,ultimate strength,and Young s modulus of the a-SiO2 model under different tensile rates are *** diffusion of hydrogen atom is simulated by MD with the ReaxFF,and its pathway is identified to be a series of hops among local energy ***,the calculated diffusivity and activation energy show their dependence on *** diffusivity is substantially enhanced by the tensile strain at a low temperature(below 500 K),but reduced at a high temperature(above 500 K).The activation energy decreases as strain *** research shows that the tensile strain can have an influence on hydrogen transportation in a-SiO2,which may be utilized to improve the reliability of semiconducting devices.