外压调制下ZnO晶体结构与光学性质变化特性的研究

J4 ›› 2010, Vol. 27 ›› Issue (5): 613-619.

外压调制下ZnO晶体结构与光学性质变化特性的研究

胡智向¹, 吴玉喜¹, 顾书林², 李腾³, 渠立成¹

1 中国矿业大学理学院物理系，江苏徐州 221116;
2 南京大学物理学系固体微结构国家重点实验室，江苏南京 210093；
3 徐州空军学院航空弹药系，江苏徐州 221000

收稿日期:2009-12-09 修回日期:2010-03-11 出版日期:2010-09-28 发布日期:2010-08-31
通讯作者: 胡智向(1985～)，研究生，主要从事半导体材料的分子模拟研究。 E-mail:huzhixiangcumt@163.com
基金资助:
国家自然科学基金重点项目(60990312)，中国矿业大学科研基金(ok4523)

Change of crystal structures and optical properties for ZnO under pressure

HU Zhixiang¹, WU Yuxi¹,GU Shulin², LI Teng³, QU Licheng¹

1 Deparment of Physics, Collegel of Sciences, China University of Mining and Technology, Xuzhou 221116, China;
2 Department of Physics & National Laboratory of Solid State Microstructures，Nanjing University， Nanjing 210093, China;
3 Department of Aviation Ammunition，Xuzhou Air Force College，Xuzhou 221000, China

Received:2009-12-09 Revised:2010-03-11 Published:2010-09-28 Online:2010-08-31

摘要/Abstract

摘要：

为了研究外压调制对半导体材料ZnO晶体结构和光学性质的影响，利用基于局域密度泛函理论框架下的广义梯度近似平面波超软赝势方法，采用第一性原理对不同外压条件下ZnO晶体的晶格常数、介电函数、复数折射率、吸收系数、反射率等的变化特性进行了模拟分析。计算结果表明：随着压力的增大，晶格常数、晶胞体积缓慢变小，内坐标u值逐渐增大，Zn-O键长缩短，共价性增强，带隙Eg明显展宽。光谱曲线图显示压力对低能段光学性质的影响并不明显，而在高能段，随着压力的增大其光谱发生明显的蓝移。

关键词: 材料, 氧化锌, 第一性原理, 光学性质, 调制

Abstract:

Based on the density function theory, the effect of pressures to ZnO on structures and optical properties are studied by adopting the plane wave ultrasoft pseudopotential technique. The electronic structures are optimized by using the first-principle under different pressures. And dielectric function, complex refractive index , absorption coefficient and reflectivity for ZnO are calculated and analiysed at 0,2,4,…12GPa.The results indicate that the lattice constants and cell volume become smaller, the internal parameter increased, Zn-O bond becomes shorter, the covalency enhanced and the band gap becomes wider with the increase of pressure. The spectra graphs demonstrate that pressures have little effect on optical properties in low energy region, but all the optical properties spectras have obvious blue shift with the increase of pressures in high energy region.

Key words: materials, ZnO, first-principles, optical property, modulation

胡智向吴玉喜顾书林李腾渠立成. 外压调制下ZnO晶体结构与光学性质变化特性的研究[J]. J4, 2010, 27(5): 613-619.

HU Zhixiang WU Yuxi GU Shulin LI Teng QU Licheng. Change of crystal structures and optical properties for ZnO under pressure[J]. J4, 2010, 27(5): 613-619.

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