采用第一性原理的平面波超软赝势方法,对纤锌矿Be1-xMgxO合金的电子结构和相特性进行研究.结果显示,纤锌矿Be1-xMgxO的能隙由价带顶O2p态和导带底Mg3s态共同决定.随着Mg组分的增大,Be1-xMgxO合金的能隙逐渐变小,合金离子性在增强.Be—O和Mg—O的平均键长差距大致使Be1-xMgxO合金内部产生明显的晶格振动效应,而无序相Be1-xMgxO合金的形成能比有序相要低,容易使纤锌矿Be1-xMgxO合金内部产生无序结构,因此制备纤锌矿Be1-xMgxO合金时要适当提高实验温度.
参考文献
| [1] | Bagnall DM;Chen YF;Zhu Z;Yao T;Koyama S;Shen MY;Goto T.Optically pumped lasing of ZnO at room temperature[J].Applied physics letters,199717(17):2230-2232. |
| [2] | W. I. Park;Gyu-Chul Yi;H. M. Jang.Metalorganic vapor-phase epitaxial growth and photoluminescent properties of Zn_(1-x)Mg_(x)O(0≤x≤0.49) thin films[J].Applied physics letters,200113(13):2022-2024. |
| [3] | Ohtomo A.;Koida T.;Masubuchi K.;Koinuma H.;Sakurai Y. Yoshida Y.;Yasuda T.;Segawa Y.;Kawasaki M..MgxZn1-xO as a II-VI widegap semiconductor alloy[J].Applied physics letters,199819(19):2466-2468. |
| [4] | Shi HL;Duan Y.Band-gap bowing and p-type doping of (Zn, Mg, Be)O wide-gap semiconductor alloys: a first-principles study[J].The European physical journal, B. Condensed matter physics,20084(4):439-444. |
| [5] | 侯清玉;赵春旺.高掺杂N对金红石型TiO2电子结构和红移影响的理论研究[J].功能材料,2011(5):782-784. |
| [6] | 朱良迪;张瑾;朱忠其;柳清菊.S、Mn共掺杂锐钛矿相TiO2电子结构和光学性质的第一性原理研究[J].功能材料,2013(1):22-27,31. |
| [7] | 靳锡联;娄世云;孔德国;李蕴才;杜祖亮.Mg掺杂ZnO所致的禁带宽度增大现象研究[J].物理学报,2006(9):4809-4815. |
| [8] | 史力斌;李容兵;成爽;李明标.关于Zn1-xBexO电子结构和光学性质的研究[J].物理学报,2009(9):6446-6452. |
| [9] | Kim WJ;Leem JH;Han MS;Ryu YR;Lee TS.Crystalline properties of wide band gap BeZnO films[J].Journal of Applied Physics,20069(9):96104-1-96104-3-0. |
| [10] | Zhu YZ;Chen GD;Ye HG;Walsh A;Moon CY;Wei SH.Electronic structure and phase stability of MgO, ZnO, CdO, and related ternary alloys[J].Physical review, B. Condensed matter and materials physics,200824(24):245209-1-245209-7-0. |
| [11] | Huang HC.;de la Rubia TD.;Gilmer GH..An atomistic simulator for thin film deposition in three dimensions[J].Journal of Applied Physics,19987(7):3636-3649. |
| [12] | Schleife A;Fuchs F;Furthmuller J;Bechstedt F.First-principles study of ground- and excited-state properties of MgO, ZnO, and CdO polymorphs[J].Physical review, B. Condensed matter and materials physics,200624(24):5212-1-5212-14-0. |
| [13] | Wang Zhi-Jun;Li Shou-Chun;Wang Lian-Yuan;Liu Zhen.First-principles study of structrural and corrected band properties of wurtzite Zn1-xCdxO and Zn1-xMgxO systems[J].中国物理B（英文版）,2009(7):2992-2997. |
| [14] | 陈琨;范广涵;章勇;丁少锋.N掺杂p-型ZnO的第一性原理计算[J].物理化学学报,2008(1):61-66. |
| [15] | K. B. Joshi;Rajesh Jain;R. K. Pandya;B. L. Ahuja;B. K. Sharma.Compton profile study of bonding in BeO[J].The Journal of Chemical Physics,19991(1):163-167. |
| [16] | 孙慧卿;丁少锋;王雨田;邓贝;范广涵.CdO及CdxZn1-xO化合物的结构、能量和电子性能分析[J].物理化学学报,2008(7):1233-1238. |
| [17] | Saito T.;Arakawa Y..Atomic structure and phase stability of InxGa1-xN random alloys calculated using a valence-force-field method[J].Physical Review.B.Condensed Matter,19993(3):1701-1706. |
| [18] | Gan CK;Feng YP;Srolovitz DJ.First-principles calculation of the thermodynamics of InxGa1-xN alloys: Effect of lattice vibrations[J].Physical review, B. Condensed matter and materials physics,200623(23):5214-1-5214-8-0. |
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%