【摘要】 本文使用LMTO－ASA方法计算ZnS掺入激活剂铜所形成的铜发光中心的电子结构，分析了两种不同铜价态的影响．结果表明：尽管两种情形下禁带中铜3d能级均靠近价带顶，但掺杂二价铜时发光中心的能级结构符合Schon－Klasens模型，而掺杂一价钢的结果支持Williams－Prener模型．更多还原

【Abstract】 The electronic structures of luminescence centers in wurtzite ZnS doped withcopper are studied by using first--principles linear muffin ~tin--orbital method corn-biniflg atomic sphere approximation. The effect of monovalent or divalent oxidationstate of copper has been considered. Although tile levels of Cu 3d--like states appear in the forbidden gap and are located near the top of valence band in bothcasesg our results for ZnS:Cu2+ support the Sob6n--Klasens model while calculationsfor ZnS.Cu,:Vs (where Vs denotes sulfur vacancies) support the Williams--Prenermodel.更多还原