MgO激子束缚能—第一性原理GW-BSE研究  

First Principle Calculation of Exciton Binding Energy in MgO

作　　者：李巧芬[1,2] 屠彦[1] 杨兰兰[1] 张玮 

机构地区：[1]东南大学电子科学与工程学院,南京210096 [2]国家知识产权局专利审查协作江苏中心,苏州215011 [3]深圳华星光电科技有限公司,深圳518132

出　　处：《真空科学与技术学报》2013年第10期1042-1046,共5页Chinese Journal of Vacuum Science and Technology

基　　金：国家自然科学基金项目(61271053;60871015;50907009)

摘　　要：采用第一性原理计算了MgO的电子结构和激子光谱。通过解贝塞尔方程,得到MgO的吸收光谱,同时计算了MgO的激子束缚能。由计算结果知MgO中存在强烈的激子效应,激子束缚能约83 meV。在室温条件下,由于MgO的激子束缚能大于热能,因此激子效应可能对等离子平板显示单元的放电性能产生重要影响。本文还研究了不同布里渊k点密度下的MgO激子光谱,研究结果可帮助理解MgO晶体中激子的物理性质。另外暗激子则被认为是MgO暴露在真空紫外等离子辐射后另一可能的外电子发射源。The electronic structure of rock-salt MgO was calculated and evaluated by first principles, with software package Abinit, to understand its optical properties. The absorption spectra were obtained by solving the Bethe-Scalpeter equation. The simulated results show that the exciton strongly affects the optical properties of MgO. The calculated exciton binding energy value of 83 meV, is close to published experimental values. We suggest that the exciton may significantly influence the discharge behavior in the plasma display panel. In addition, the impact of the density in to-space on the accuracy of the main exciton peak position was also calculated to study the possible mechanism responsible for electron emission from MgO. The electron emission from the dark exciton was expected to have a major impact on the exo-electron emission from the MgO protective layer irradiated by ultraviolet light of vacuum plasma.

关 键 词：MgO保护层 第一性原理 激子束缚能 BSE 

分 类 号：TN136[电子电信—物理电子学]