中文摘要：

基于密度泛函理论的第一原理赝势法,研究了PDP放电单元中MgO保护层在形成氧空缺后的电子结构的变化。通过对能带结构和态密度分布的计算,可以看到MgO形成氧空缺后在禁带中引入了能级。本文计算了完整MgO以及含F、F＋、F2＋空缺的MgO晶体,得到不同能带结构和态密度分布,同时计算了相应的二次电子发射系数。结果表明空缺的形成,可有效提高二次电子发射系数,其中形成F空缺的MgO晶体的二次电子发射系数最大。

英文摘要：

＂First-principle density functional calculations have been performed to investigate the electronic structures of the MgO protective films with various kinds of oxygen vacancies of the plasma display panel（PDP） discharge cells. The band gaps and densities of states of the pure MgO and MgO films with F, F^＋ , F2 ^＋ defects were calculated, respectively, and their corresponding coefficients of the seconday electron emission were also evaluated. The calculated results show that formation of the oxygen vacancies introduces new energy levels in the band gap of MgO＂ and increases the coefficient of the secondary emission. Interesting finding is that the emission coefficient of MgO films with F defect is the largest.