Passivation and dissociation of P_(b)-type defects at a-SiO_(2)/Si interface  

作　　者：Xue-Hua Liu Wei-Feng Xie Yang Liu Xu Zuo 刘雪华;谢伟锋;刘杨;左旭(College of Electronic Information and Optical Engineering,Nankai University,Tianjin 300350,China;Microsystem and Terahertz Research Center,China Academy of Engineering Physics,Chengdu 610200,China;Institute of Electronic Engineering,China Academy of Engineering Physics,Mianyang 621999,China;Key Laboratory of Photoelectronic Thin Film Devices and Technology of Tianjin,Nankai University,Tianjin 300350,China;Engineering Research Center of Thin Film Optoelectronics Technology,Ministry of Education,Nankai University,Tianjin 300350,China)

机构地区：[1]College of Electronic Information and Optical Engineering,Nankai University,Tianjin 300350,China [2]Microsystem and Terahertz Research Center,China Academy of Engineering Physics,Chengdu 610200,China [3]Institute of Electronic Engineering,China Academy of Engineering Physics,Mianyang 621999,China [4]Key Laboratory of Photoelectronic Thin Film Devices and Technology of Tianjin,Nankai University,Tianjin 300350,China [5]Engineering Research Center of Thin Film Optoelectronics Technology,Ministry of Education,Nankai University,Tianjin 300350,China

出　　处：《Chinese Physics B》2021年第9期49-55,共7页中国物理B（英文版）

基　　金：Project supported by the Science Challenge Project,China(Grant No.TZ2016003-1-105);the Tianjin Natural Science Foundation,China(Grant No.20JCZDJC00750);the Fundamental Research Funds for the Central Universities,Nankai University(Grant Nos.63211107 and 63201182).

摘　　要：It is well known that in the process of thermal oxidation of silicon,there are P_(b)-type defects at amorphous silicon dioxide/silicon(a-SiO_(2)/Si)interface due to strain.These defects have a very important impact on the performance and reliability of semiconductor devices.In the process of passivation,hydrogen is usually used to inactivate P_(b)-type defects by the reaction P_(b)+H_(2)→P_(b)H+H.At the same time,P_(b)H centers dissociate according to the chemical reaction P_(b)H→P_(b)+H.Therefore,it is of great significance to study the balance of the passivation and dissociation.In this work,the reaction mechanisms of passivation and dissociation of the P_(b)-type defects are investigated by first-principles calculations.The reaction rates of the passivation and dissociation are calculated by the climbing image-nudged elastic band(CI-NEB)method and harmonic transition state theory(HTST).By coupling the rate equations of the passivation and dissociation reactions,the equilibrium density ratio of the saturated interfacial dangling bonds and interfacial defects(P_(b),P_(b)0,and P_(b)1)at different temperatures is calculated.

关 键 词：first-principles calculation a-SiO_(2)/Si interface P_(b)-type defects equilibrium density 

分 类 号：TQ127.2[化学工程—无机化工]