摘要
采用基于密度泛函理论的原子轨道展开方法的第一性原理计算了Mg1-xSixO体系的电子结构、用SIESTA软件包计算了Mg1-xSixO体系的晶胞结构,体系基态总能,确定了MgO的最优晶格常数。同时,计算了Mg1-xSixO的能带结构、态密度、分波态密度等。针对采用氖氙混合气体的PDP放电单元,分析了Si掺杂对MgO晶体的电子结构以及氖离子和氙离子二次电子发射系数的影响。结果表明,掺入微量的Si(掺杂浓度小于0.06)可提高MgO保护层氖离子和氙离子的二次电子发射系数,其中氙离子的二次电子发射系数的提高尤为显著。同时由分析结果表明,Si掺杂量存在最优化值为0.0185。
The electronic structure of the Mg1-x Six O system was theoretically evaluated in terms of the first principle calculation, based on density functional theory. Key variables, including the electronic structure, band structure, density of states and partial density of states of the Mg1 - x Six O crystal, were calculated with the code of Spanish initiative for electronic simulations with thousands of atoms （SIESTA）. The impact of Si-doping on the electronic properties of the MgO layer and secondary electron emission yield for the Ne and Xe ions of the Mg1- x Six O in the plasma display panel cell, filled with a mixture of Ne and Xe gases, was studied. The calculated results show that doping of small amount of Si （ x 〈 0.6） significantly promotes the secondary electron emission, especially the emission for the Xe ion. According to the stimulation results,the optimal amount of Si-doped is 0.0185.
出处
《真空科学与技术学报》
EI
CAS
CSCD
北大核心
2010年第5期535-540,共6页
Chinese Journal of Vacuum Science and Technology
基金
国家自然科学基金项目(No.60871015)
国家高技术研究发展计划(863)(No.2008AA03A308)
高等学校学科创新引智计划(No.B07027)
关键词
二次电子发射系数
si掺杂
MgO保护层
等离子体平板显示
The secondary electron emission coefficient, Si-doped, MgO protective layer, Plasma display panel
