Cu、Zn掺杂对AlSb电子结构和光学性质的影响  

Effects of Cu and Zn Doping on Electronic Structure and Optical Properties of AlSb

作　　者：包秀丽[1] 张可言[1] 李春霞[1] 冉扬强[2] 

机构地区：[1]长江师范学院物理学与电子工程学院凝聚态物理研究所,重庆408100 [2]西南大学物理科学与技术学院,重庆400715

出　　处：《人工晶体学报》2012年第5期1451-1457,共7页Journal of Synthetic Crystals

基　　金：重庆市教委科技项目(KJ091312)

摘　　要：运用密度泛函平面波赝势方法和广义梯度近似,对替代式掺杂Cu和Zn的闪锌矿AlSb的超晶胞晶体结构、电子结构和光学性质进行了计算。分析了其电子态分布和结构的关系,给出了掺杂前后AlSb体系的复介电常数和复折射函数。结果表明,掺有Cu和Zn的AlSb晶体空穴密度增大,会明显提高材料的电导率;两种掺杂体系光学带隙均变窄;通过分析掺杂前后AlSb晶体的复介电常数和复折射函数,解释了体系的发光机制。The geometry structure,electronic Structure and optical properties of Zinc bende AlSb：M（M=Cu,Zn） were studied systemically density functional theory based on first-principles ultrasoft pseudopotential method and GGA.The relationship between the distribution of the electronic states and structures has been analyzed.The dielectric function and the absorption function on doping AlSb system have been obtained.The calculation results indicated that the hole concentration of Cu-doped AlSb and Zn-doped AlSb are increased,enhanced the conductivity of the material;The optical band gap are narrowed for Cu-doping and Zn-doping;The mechanism of luminescence has been explained in terms of an analysis of the complex dielectric function and the complex refractive index function.

关 键 词：ALSB 电子结构 光学性质 第一性原理 

分 类 号：O641[理学—物理化学]