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,采用基于密度泛函理论(DFT)的第-性原理对不同外压条件下ZnO晶体的晶格常数、介电函数、复折射率、吸收系数、反射率等的变化特性进行了模拟计算研究.计算结果表明:随着压力的增大,晶体的晶格常数、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.光学特性谱显示不同外压对低能段光学性质的影响并不明显,而在高能段,随着压力的增大光学性质发生明显的蓝移.
参考文献
| [1] | Yu P,Tang Z K,Wong G K L,et al.Room temperature stimulated emission from ZnO quantum dot films[C].23rd Int.Conf.on the Physics of Semiconductor,Singapore:World Scientific,1996,2:1453-1456. |
| [2] | Bagnall D M,Chen Y F,et al.High temperature excitonic stimulated emission from ZnO epitaxial layers[J].Appl.Phys.Lett.,1998,73(8):1038-1040. |
| [3] | Sun Jian,Wang Huitian,He Julong,et al.Ab initio investigations of optical properties of the high-pressure phases of ZnO[J].Phys.Rev.B,2005,71:125132. |
| [4] | Zhang Fuchun,Deng Zhouhu,Yun Jiangni,et al.First principles study of electronic structure of ZnO under strain[J].Journal of Functional Materials(功能材料),2006,37(7):1063-1066 (in Chinese). |
| [5] | Segall M D,Lindan J D P,et al.First-principles simulation:ideas,illustrations and the castep code[J].J.Phys.Cond.Matt.,2002,14(11):2717-2744. |
| [6] | Chen Kun,Fan Guanghan,Zhang Yong,et al.First principles study of In-N co-doped ZnO[J].Acta Physica Sinica(物理学报),2008,57(5):3138-3147 (in Chinese). |
| [7] | Sheng Xuechu.The Spectrum and Optical Property of Semiconductor(半导体光谱和光学性质)[M].2nd edition,Beijing:Science Press,1992:76-94 (in Chinese). |
| [8] | Serge D.High-density phases of ZnO:Structural and compressive parameters[J].Phys.Rev.B,1998,58(21):14102-14105. |
| [9] | Karzel H,Potzel W,Kofferlein M,et al.Lattice dynamics and hyperfine interactions in ZnO and ZnSe at high external pressures[J].Phys.Rev.B,1996,53(17):11425-11438. |
| [10] | Ahuja R,Fast L,Eriksson O,et al.Elastic and high pressure properties of ZnO[J].J.Appl.Phys.,1998,83(12):8065. |
| [11] | Zaoui A,Sekkal W.Pressure-induced softening of shear modes in wurtzite ZnO:A theoretical study[J].Phys.Rev.B,2002,66(17):174106. |
| [12] | Yang Yintang,Wu Jun,Cai Yurong,et al.First principles investigation on conductivity mechanism of p-type K:ZnO[J].Acta Physica Sinica(物理学报),2008,57(11):7151-7156 (in Chinese). |
| [13] | Kohan A F,Ceder G,Morgan D,et al.First-principles study of native point defects in ZnO[J].Phys.Rev.B,2000,61(22):15019. |
| [14] | Duan Manyi,Xu Ming,Zhou Haiping,et al.First-principles study on the electronic structure and optical properties of ZnO doped with transition metal and N[J].Acta Physica Sinica(物理学报),2007,56(9):5359-5365(in Chinese). |
| [15] | Erhart P,Albe K,Klein A.First-principles study of intrinsic point defects in ZnO:Role of band structure,volume relaxation,and finite-size effects[J].Phys.Rev.B,2006,73(20):205203. |
| [16] | Zhang Fuchun,Deng Zhouhu,Yan Junfeng,et al.First-principles calculation of electronic structure and optical properties of Sb-doped ZnO[J].Acta Optica Sinica(光学学报),2006,26(8):1203-1209 (in Chinese). |
| [17] | Hengehold R L,Almassy R J,Pedrotti F L.Electron energy-loss and ultraviolet-refletivity spectra of crystalline ZnO[J].Phys.Rev.B,1970,1(12):4784-4790. |
| [18] | Freeouf J L.Far-ultraviolet reflectance of Ⅱ-Ⅵ compounds and correlation with the Penn-Phillips gap[J].Phys.Rev.B,1973,7(8):3810-3830. |
上一张
下一张
上一张
下一张
计量
- 下载量()
- 访问量()
文章评分
- 您的评分：
-
10%
-
20%
-
30%
-
40%
-
50%