C轴压力下ZnO晶体结构及电子性质的第一性原理研究  

Structure and electronic properties of ZnO crystal under C-axis pressure by first principles study

作　　者：巩纪军[1,2] 曾敏[1] 秦明辉[1] 赵红波[1,3] 高兴森[1] 熊予莹[3] 刘俊明[4] 

机构地区：[1]华南师范大学先进材料研究所,物理与电信工程学院,广州510006 [2]兰州理工大学理学院,兰州730050 [3]华南师范大学物理与电信工程学院,广州510006 [4]南京大学固体微结构国家实验室,南京210093

出　　处：《原子与分子物理学报》2012年第4期682-688,共7页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(51072061,51031004)

摘　　要：本文采用基于密度泛函理论(DFT)的第一性原理方法对ZnO晶体在c轴取向压力作用下的晶体结构、电子结构的变化进行了研究.结果表明,当压力在0～6 GPa区间时,晶格参数呈线性变化,带隙随压力增大而增大,显示弹性应变特征;当压力从6 GPa增大到10 GPa的过程中,晶体结构有了较大变化,出现了介于常压下纤锌矿结构和等静压高压下NaCl结构之间的类石墨结构(Graphitelike structure).伴随着这一结构相变,ZnO的晶格参数,能隙和态密度等电子结构出现了较大跃变.In this article, the first-principles method based on the density functional theory （DFT） was employed to investigate the structural and electronic properties of ZnO under unixial pressure along c-axis. It was found that the properties of ZnO crystal are very sensitive to the applied pressures. When pressure increases from 0 to 6 GPa, both energy band gap and lattice parameters show nearly linearly changes against pressure. At higher pressures （6 GPa to 10 GPa）, a graphitelike phase with a structure between Wurtzite and high pressure NaCl phase occurs. Accordingly, significant changes in crystal structures and energy band structures were also observed in association with this phase transition.

关 键 词：氧化锌 压力 电子结构 第一性原理 

分 类 号：TN304.2[电子电信—物理电子学]