Mg掺杂CuAlO_2电子结构的第一性原理研究  

First-principles study of Mg-doped CuAlO_2

作　　者：何阿玲[1] 王新强[1] 刘高斌[1] 冯庆[1,2] 杨媛媛[1] 

机构地区：[1]重庆大学物理系,重庆400044 [2]重庆师范大学物理系,重庆400046

出　　处：《原子与分子物理学报》2010年第1期135-140,共6页Journal of Atomic and Molecular Physics

基　　金：重庆市自然科学基金(CSCT2006BB415);重庆市自然科学基金(CSTC2007BB4137)

摘　　要：利用基于密度泛函理论的第一性原理方法,研究了CuAlO_2晶体电子结构以及替位Mg杂质的特性.结果表明,Mg替代Al原子时形成受主杂质能级,而替代Cu原子时形成施主杂质能级;同时也计算了它们的形成能,发现前者是吸热反应,而后者是放热反应.另外,比较Mg替代Al与Mg替代Cu掺杂前后计算结果,发现前者费米能级变化不是很明显;而后者掺杂后费米能级明显向导带底移动.研究表明掺杂可改变CuAlO_2的导电类型和电导强弱,此结果对实验具有很好的参考价值.The electronic structures of pure and Mg-doped CuAlO2 were studied by first-principles method based on the density functional theory. The calculations show that donor energy level are formed when substitute Mg for Cu while aeeeptor energy level are formed when Al is replaced by Mg. The formation energy of Mg-doped CuAlO2 was also calculated. The results show that substitution of Al for Mg in CuAlO2is endotherrnic reaction while replacing Cu with Mg is exothermie reaction. In addition, by comparing the results of pure and doping CuAlO2, it is found that the change of Fermi energy is not great for replacing Al with Mg. However, the Fermi energy move upward obviously after Mg replacing Cu. Calculation shows that the conductive type and strength in CuAlO2 can be changed through doping. These results are very meaningful for experiment.

关 键 词：CuAlO2 电子结构 形成能 掺杂浓度 

分 类 号：O474[理学—半导体物理] TN304.02[理学—物理]