铜价态对Zns掺铜电子结构的影响  

EfFect of DifFerent Valence-state of Copper on the Electronic Structure of ZnS Doped with Copper

作　　者：张志鹏[1] 沈耀文[1] 黄美纯[1] 

机构地区：[1]厦门大学物理系,厦门361005

出　　处：《量子电子学报》1998年第6期549-552,共4页Chinese Journal of Quantum Electronics

基　　金：国家高技术863-715-10资助

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．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.

关 键 词：发光中心 电子结构 掺铜 硫化锌 LMTO-ASA 

分 类 号：O614.241[理学—无机化学] O572.322[理学—化学]