基于密度泛函理论框架下的第一性原理平面波超软赝势方法,对纯的和Al-2N高共掺ZnO超胞的几何结构优化、能带分布、总态密度分布、分波态密度分布、Mulilken电荷分布和吸收光谱的计算.比较计算结果表明,Al-2N高共掺后ZnO电子结构发生了较大的改变,导电类型转化为p型;轨道杂化增强,电荷转移特征明显;间隙宽度减小,吸收光谱发生了红移效应,并且随着Al和N掺杂的相对原子浓度越大红移效应越显著,计算结果和实验的变化趋势相一致.
参考文献
| [1] | Chen M;Pei Z L;Sun C et al.[J].Materials Letters,2001,48(3-4):194-198. |
| [2] | Z. L. Pei;C. Sun;M. H. Tan;J. Q. Xiao;D. H. Guan;R. F. Huang;L. S. Wen .Optical and electrical properties of direct-current magnetron sputtered ZnO:Al films[J].Journal of Applied Physics,2001(7):3432-3436. |
| [3] | Yamamoto T. .Codoping for the fabrication of p-type ZnO[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,2002(0):100-106. |
| [4] | Joseph M.;Saeki H.;Ueda K.;Kawai T.;Tabata H. .Fabrication of the low-resistive p-type ZnO by codoping method[J].Physica, B. Condensed Matter,2001(0):140-148. |
| [5] | Singh A V;Mehra R M;Wakahara A et al.[J].Journal of Applied Physics,2003,93:396-401. |
| [6] | 张金奎,邓胜华,金慧,刘悦林.ZnO电子结构和p型传导特性的第一性原理研究[J].物理学报,2007(09):5371-5375. |
| [7] | 段满益,徐明,周海平,沈益斌,陈青云,丁迎春,祝文军.过渡金属与氮共掺杂ZnO电子结构和光学性质的第一性原理研究[J].物理学报,2007(09):5359-5365. |
| [8] | 陈琨,范广涵,章勇,丁少锋.In-N共掺杂ZnO第一性原理计算[J].物理学报,2008(05):3138-3147. |
| [9] | 赵慧芳,曹全喜,李建涛.N,Ga共掺杂实现p型Zno的第一性原理研究[J].物理学报,2008(09):5828-5832. |
| [10] | Yamamoto T.;Katayama-Yoshida H. .Physics and control of valence states in ZnO by codoping method[J].Physica, B. Condensed Matter,2001(0):155-162. |
| [11] | Ska K Z .[J].Thin Solid Films,2001,391:229-234. |
| [12] | Marlo M .[J].Physical Review B:Condensed Matter,2000,62:2899-2904. |
| [13] | Yanfa Y;AL-Jassim M M .[J].Physical Review B:Condensed Matter,2004,69:085204.1. |
| [14] | Decremps F;Datchi F;Saitta A M et al.[J].Physical Review B:Condensed Matter,2003,68:104101. |
| [15] | Cohan A F;Ceder G;Morgen D V et al.[J].Physical Review B:Condensed Matter,2000,61:15019. |
| [16] | Vispute RD.;Choopun S.;Sharma RP.;Venkatesan T.;He M. Tang X.;Halpern JB.;Spencer MG.;Li YX.;Salamanca-Riba LG.;Iliadis AA. Jones KA.;Talyansky V. .Heteroepitaxy of ZnO on GaN and its implications for fabrication of hybrid optoelectronic devices[J].Applied physics letters,1998(3):348-350. |
| [17] | 张德恒,张锡健,王卿璞,孙征.MgZnO薄膜及其量子阱和超晶格的发光特性[J].发光学报,2004(02):111-116. |
| [18] | Lu J G;Ye Z Z;Zhuge F et al.[J].Applied Physics Letters,2004,85:3134-3139. |
| [19] | Zhu G F;Ye Z Z;Zhu L P et al.[J].Journal of Crystal Growth,2004,268:163-168. |
| [20] | Mahan G D .[J].Journal of Applied Physics,1980,51:2634-2639. |
| [21] | Hamberg I;Granqvist C G .[J].Journal of Applied Physics,1986,60:123-128. |
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