采用第一性原理的超软赝势方法,对碱土金属掺杂纤锌矿ZnO以及未掺杂ZnO的电子结构进行了详细的计算.计算结果表明,随着原子序数的增加,能带带隙逐渐变小,但仍大于未掺杂的带隙(除镭外),这一现象显示了碱土金属比Zn的金属性强而导致O离子的电子密度分布向碱土离子的方向偏移的程度比原来为Zn离子时更大.
参考文献
| [1] | Lu JG;Fujita S;Kawaharamura T;Nishinaka H;Kamada Y;Ohshima T;Ye ZZ;Zeng YJ;Zhang YZ;Zhu LP .Carrier concentration dependence of band gap shift in n-type ZnO : Al films[J].Journal of Applied Physics,2007(8):83705-1-83705-7-0. |
| [2] | Aluminum-doped zinc oxide films as transparent conductive electrode for organic light-emitting devices[J].Applied physics letters,2003(9):1875-1877. |
| [3] | Wilhelmsen W;Hurlen T .Passive behaviour of titanium in alkaline solution[J].Electrochimica Acta,1987,32(01):85-89. |
| [4] | Shikanai M.;Takahashi H.;Seo M.;Takahiro K.;Nagata S. Yamaguchi S.;Sakairi M. .FORMATION OF AL/(TI, NB, TA)-COMPOSITE OXIDE FILMS ON ALUMINUM BY PORE FILLING[J].Journal of the Electrochemical Society,1997(8):2756-2766. |
| [5] | 关丽,李强,赵庆勋,郭建新,周阳,金利涛,耿波,刘保亭.Al和Ni共掺ZnO光学性质的第一性原理研究[J].物理学报,2009(08):5624-5631. |
| [6] | 侯清玉,赵春旺,李继军.Al-2N高共掺p型ZnO电子结构和红移效应的第一性原理研究[J].功能材料,2010(08):1394-1397,1401. |
| [7] | 唐鑫,吕海峰,马春雨,赵纪军,张庆瑜.Be掺杂纤锌矿ZnO电子结构的第一性原理研究[J].物理学报,2008(12):7806-7813. |
| [8] | 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(09):4809-4815. |
| [9] | Eero Arola;Jussi Ojanen;Hannu-Pekka Komsa;Tapio T. Rantala .Atomic and electronic structures of N interstitials in GaAs[J].Physical review, B. Condensed matter and materials physics,2005(4):045222.1-045222.9. |
| [10] | 侯柱锋,刘慧英,朱梓忠,黄美纯,杨勇.锂离子电池负极材料CuSn的Li嵌入性质的研究[J].物理学报,2003(04):952-957. |
| [11] | 薛卫东,陈召勇,杨春,李言荣.四方相BaTiO3铁电性的第一性原理研究[J].物理学报,2005(02):857-862. |
| [12] | Segall MD.;Lindan PJD.;Probert MJ.;Pickard CJ.;Hasnip PJ.;Clark SJ. Payne MC. .First-principles simulation: ideas, illustrations and the CASTEP code[J].Journal of Physics. Condensed Matter,2002(11):2717-2744. |
| [13] | Monkhost H J;Pack J D .Special points for brillouinzone integrations[J].Physical Review B:Condensed Matter,1976,13:5188-5192. |
| [14] | Pack J D;Monkhost H J .Special points for brillouinzone integrations-a reply[J].Physical Review B:Condensed Matter,1977,16(04):1748-1749. |
| [15] | Osuch K;Lombardi EB;Gebicki W .First principles study of ferromagnetism in Ti0.0625Zn0.9375O[J].Physical review, B. Condensed matter and materials physics,2006(7):5202-1-5202-5-0. |
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%