First-principles calculations of F-, Cl-, and N-related defects of amorphous SiO_(2) and their impacts on carrier trapping and proton release

作     者：高鑫 乐云亮 刘杨 左旭 Xin Gao;Yunliang Yue;Yang Liu;Xu Zuo

作者机构：College of Electronic Information and Optical EngineeringNankai UniversityTianjin 300071China School of Information EngineeringYangzhou UniversityYangzhou 225127China Microsystem and Terahertz Research CenterChina Academy of Engineering PhysicsChengdu 610200China Institute of Electronic EngineeringChina Academy of Engineering PhysicsMianyang 621999China Municipal Key Laboratory of Photo-electronic Thin Film Devices and TechnologyNankai UniversityTianjin 300071China Engineering Research Center of Thin Film Optoelectronics TechnologyMinistry of EducationTianjin 300071China 

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

年 卷 期：2021年第30卷第4期

页      面：453-458页

核心收录：

学科分类：07[理学] 070205[理学-凝聚态物理] 0805[工学-材料科学与工程（可授工学、理学学位）] 0704[理学-天文学] 0702[理学-物理学] 

基　　金：Project supported by the Science Challenge Project(Grant No.TZ2016003-1-105) CAEP Microsystem and THz Science and Technology Foundation(Grant No.CAEPMT201501) the National Basic Research Program of China(Grant No.2011CB606405) Tianjin Natural Science Foundation,China(Grant No.20JCZDJC00750)。 

主　　题：first-principles calculation doping defect proton 

摘      要：The first-principles calculations based on density functional theory are performed to study F-,Cl-,and N-related defects of amorphous SiO_(2)(a-SiO_(2)) and their impacts on carrier trapping and proton release.The possible geometric configurations of the impurity-related defects,the formation energies,the hole or electron trapping of the neutral defects,and the mechanisms to suppress proton diffusion by doping N are investigated.It is demonstrated by the calculations that the impurity atoms can interact with the oxygen vacancies and result in impurity-related defects.The reactions can be utilized to saturate oxygen vacancies that will cause ionization damage to the semiconducting devices.Moreover,the calculated formation energy indicates that the F-or Cl-related oxygen vacancy defect is a deep hole trap,which can trap holes and prevent them from diffusing to the a-SiO_(2)/Si interface.However,three N-related defects,namely N(2)o-H,N(2)o=O,and N(3)o-Vo,tend to act as shallow hole traps to facilitate hole transportation during device operation.The N(2)o and N(3)o configurations can be negatively charged as deep electron traps during the oxide charge buildup after ionization radiation.In addition,the nudged elastic band(NEB) calculations show that four N-related defects,namely N(2)o,N(2)o-H,N(2)o=O,and N(3)o are capable of capturing protons and preventing them from diffusing to and de-passivating the interface.This research reveals the fundamental properties of the F-,Cl-,and N-related defects in amorphous silica and the details of the reactions of the carrier trapping and proton release.The findings help to understand the microscopic mechanisms that alleviate ionization damage of semiconducting devices by doping a-SiO_(2).