Ga掺杂ZnO电子结构的密度泛函计算

功能材料, 2005, 36(8): 1268-1272.

Ga掺杂ZnO电子结构的密度泛函计算

张富春 ^1, , 邓周虎 ^2, , 阎军锋 ^3, , 王雪文 ^4, , 张志勇 ^5,

1.西北大学,电子科学系,陕西,西安,710069;延安大学,物理与电子信息学院,陕西,延安,716000

2.西北大学,电子科学系,陕西,西安,710069

3.西北大学,电子科学系,陕西,西安,710069

4.西北大学,电子科学系,陕西,西安,710069

5.西北大学,电子科学系,陕西,西安,710069

基金项目: 国家自然科学基金(10271093,60472068)

关键词： ZnO , 密度泛函 , 电子结构 , 掺杂 , 光吸收边 , Burstein-Moss移动

Calculation based upon the function theory in Ga-doping ZnO crystall

根据密度泛函理论(DFT),采用"总体能量-平面波"超软赝势方法,对不同的Ga掺杂浓度的ZnO晶体几何结构进行了优化,从理论上给出了Ga掺杂ZnO晶体结构参数及性质,为ZnO材料的掺杂改性研究提供了理论依据.计算了Ga掺杂情况下ZnO晶体的总体能量、能带结构、总体态密度、分波态密度.分析了Ga掺杂对ZnO晶体电子结构和光学吸收带边的影响.

参考文献

[1]	Coutts T J;Mason T O;Perkins J D.[J].Proceedings-Electrochemical Society:274-276.
[2]	Kim H J;Lee H N;Park J C.[J].THIN SOLID FILMS,2002(06):451-454.
[3]	Zhu B L;Xie C S;Zeng D W.[J].Materials Chemistry and Physics:148-153.
[4]	张德恒,王卿璞.新型半导体激光器--ZnO紫外激光器[J].物理,2001(12):741-744.
[5]	Chen M;Wang X;Yu Y H.[J].Journal of Applied Surface Science,2000:134-140.
[6]	Lokhande B J;Patil P S;Uplane M D.[J].THIN SOLID FILMS,2001(01):59-63.
[7]	Park S P;Kim H M;Rhee B R.[J].Japanese Journal of Applied Physics:1429-1430.
[8]	Suzuki A;Matsushita T;Wada N.[J].Japanese Journal of Applied Physics:L56.
[9]	Cooray N F;Kushiya K;Fujimaki a.[J].Japanese Journal of Applied Physics:L555.
[10]	Ataer B M;Bagamadova A M;Djabrailov V V.[J].THIN SOLID FILMS,1995(01):19-20.
[11]	Hirata G A;Siqueiros J M;Diaz J A.[J].THIN SOLID FILMS,1996(1/2):29-31.
[12]	Nunes P.;Fortunato E.;Tonello P.;Fernandes FB.;Vilarinho P.;Martins R. .Effect of different dopant elements on the properties of ZnO thin films[J].Vacuum: Technology Applications & Ion Physics: The International Journal & Abstracting Service for Vacuum Science & Technology,2002(3/4):281-285.
[13]	Zhong J;Muthukumar S;Chen Y.[J].Applied Physics Letters,2003(16):3401-3403.
[14]	Miyazaki M;Sato K;Mitsui A;Nishimura H .Properties of Ga-doped ZnO films[J].Journal of Non-Crystalline Solids: A Journal Devoted to Oxide, Halide, Chalcogenide and Metallic Glasses, Amorphous Semiconductors, Non-Crystalline Films, Glass-Ceramics and Glassy Composites,1997(0):323-328.
[15]	Paul G K;Sen S K.[J].Materials Letters(04):59-963.
[16]	Cheong KY.;Muti N.;Ramanan SR. .Electrical and optical studies of ZnO : Ga thin films fabricated via the sol-gel technique[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,2002(1/2):142-146.
[17]	Minami T;Yamamoto T;Miyata T.[J].THIN SOLID FILMS,2000(1/2):63-68.
[18]	Segall M D;Lindan P J D;Probert M J.[J].Journal of Physics:Condensed Matter:2717-2743.
[19]	Marlo M.[J].PHYSICAL REVIEW B,2000(04):2899-2907.
[20]	Yan Yanfa;Al-Jassim M M.[J].Physical Review B:1-5.
[21]	Schroer P;Kruger P;Pollmann.[J].PHYSICAL REVIEW B,1993:6971-6980.
[22]	Vogel D;Knrger P;Pollmann J.[J].PHYSICAL REVIEW B,1995:R14316-14319.
[23]	Ren Chung-Yuan;Chiou Shan-Haw;Hsue Chen-Shiung.[J].Physica B Condensed Matter:136-139.
[24]	Gabriela B;Gonzalez G B;Cohen J B.[J].Journal of Applied Physics,2001(05):2550-2555.
[25]	Kumanu H;Ashrafi A A;Ueta A .et al[J].Journal of Crystal Growth,2000,214:280-283.
[26]	Yu Y S;Kim G Y;Min B H.[J].Journal of the European Ceramic Society(06):1865-1868.
[27]	张德恒.[J].半导体杂志(03):34-430.
[28]	Burstein E.[J].Physical Review,1954:632-635.
[29]	Wolff P A.[J].Physical Review,1962:405-409.

上一张下一张

计量

下载量()
访问量()

作者相关

文章评分

您的评分：
1

0%
2

0%
3

0%
4

0%
5

0%

材料期刊网

Ga掺杂ZnO电子结构的密度泛函计算

Calculation based upon the function theory in Ga-doping ZnO crystall

参考文献