为了研究ZnO:Sb的掺杂机理,本文运用第一性原理密度泛函理论计算了理想纤锌矿ZnO和SbO 、SbZn 、SbZn-2VZn三种Sb掺杂ZnO晶体模型的几何结构、能带结构和电子态密度.计算结果表明:sb的掺人使得晶格发生不同程度的膨胀,其中以SbZn-2VZn复合缺陷模型的膨胀最小,键长最短,说明此结构的化学稳定性最高.通过能带和态密度的分析可知,ShO和SbZn模型存在不合理性,而SbZn-2VZn复合缺陷中的VZn可以使价带产生非局域化空穴载流子.定量计算进一步确认了SbZn-2VZn构型的可填充电子数最多,合理解释了晶体导电性的提高.形成能计算表明,在富氧条件下SbZn-2VZn的形成能最低,说明在富氧条件下掺杂Sb更有利于实现ZnO的p型化.
参考文献
| [1] | 王艳新,张琦锋,孙晖,常艳玲,吴锦雷.ZnO纳米线二极管发光器件制备及特性研究[J].物理学报,2008(02):1141-1144. |
| [2] | Zhu, H.;Hüpkes, J.;Bunte, E.;Owen, J.;Huang, S.M. .Novel etching method on high rate ZnO:Al thin films reactively sputtered from dual tube metallic targets for silicon-based solar cells[J].Solar Energy Materials and Solar Cells: An International Journal Devoted to Photovoltaic, Photothermal, and Photochemical Solar Energy Conversion,2011(3):964-968. |
| [3] | 商世广,赵玲,贺永宁,杜慧敏,赵萍.硅基铝掺杂氧化锌异质结太阳能电池的制备与性能研究[J].人工晶体学报,2010(06):1499-1503. |
| [4] | Yi, J.;Lee, J.M.;Park, W.I. .Vertically aligned ZnO nanorods and graphene hybrid architectures for high-sensitive flexible gas sensors[J].Sensors and Actuators, B. Chemical,2011(1):264-269. |
| [5] | 周小岩,王文新,张晶.氧化锌纳米棒/单晶硅的酒精传感器研究[J].传感技术学报,2010(10):1390-1393. |
| [6] | Vinodkumar R;Lethy K J;Beena D et al.Effect of ITO Buffer Layers on the Structural,Optical and Electrical Properties of ZnO Multilayer Thin Films Prepared by Pulsed Laser Deposition Technique[J].Solar Energy Materials and Solar Cells,2011,94(01):68-74. |
| [7] | 秦秀娟,韩司慧智,赵琳,左华通,宋士涛.气溶胶辅助化学气相沉积制备Al掺杂ZnO透明导电薄膜[J].无机材料学报,2011(06):607-612. |
| [8] | J. L. Lyons;A. Janotti;C. G. Van de Walle .Why nitrogen cannot lead to p-type conductivity in ZnO[J].Applied physics letters,2009(25):252105-1-252105-3. |
| [9] | Xiu FX;Yang Z;Mandalapu LJ;Zhao DT;Liu JL;Beyermann WP .High-mobility Sb-doped p-type ZnO by molecular-beam epitaxy[J].Applied physics letters,2005(15):2101-1-2101-3-0. |
| [10] | F. Friedrich;I. Sieber;C. Klimm;M. Klaus;Ch. Genzel;N. H. Nickel .Sb-doping of ZnO: Phase segregation and its impact on p-type doping[J].Applied physics letters,2011(13):131902-1-131902-3. |
| [11] | Zang, C.H.;Su, J.F.;Wang, B.;Zhang, D.M.;Zhang, Y.S. .Photoluminescence of ZnO:Sb nanobelts fabricated by thermal evaporation method[J].Journal of Luminescence: An Interdisciplinary Journal of Research on Excited State Processes in Condensed Matter,2011(8):1817-1820. |
| [12] | Ilican S;Caglar Y;Caglar M;Yakuphanoglu F;Cui JB .Preparation of Sb-doped ZnO nanostructures and studies on some of their properties[J].Physica, E. Low-dimensional systems & nanostructures,2008(1):96-100. |
| [13] | Sukit Limpijumnong;S. B. Zhang;Su-Huai Wei;C. H. Park .Doping by Large-Size-Mismatched Impurities: The Microscopic Origin of Arsenic-or Antimony-Doped p-Type Zinc Oxide[J].Physical review letters,2004(15):155504.1-155504.4. |
| [14] | Properties of arsenic-doped p-type ZnO grown by hybrid beam deposition[J].Applied physics letters,2003(1):87-89. |
| [15] | Yang T;Yao B;Zhao T T et al.Sb Doping Behavior and Its Effect on Crystal Structure,Conductivity and Photoluminescence of ZnO Film in Dapositing and Annealing Processes[J].Journal of Alloys and Compounds,2011,509(17):5426-5430. |
| [16] | 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. |
| [17] | Escobedo-Morales, A.;Pal, U. .Effect of In, Sb and Ga doping on the structure and vibrational modes of hydrothermally grown ZnO nanostructures[J].Current applied physics: the official journal of the Korean Physical Society,2011(3):525-531. |
| [18] | 张小超,樊彩梅,丁永波,梁镇海,韩培德.Al-N共掺杂ZnO的第一性原理研究[J].人工晶体学报,2010(06):1518-1523. |
| [19] | Ziwen Zhao;Lizhong Hu;Heqiu Zhang;Jingchang Sun;Jiming Bian;Jianze Zhao .Effect of different annealing temperature on Sb-doped ZnO thin films prepared by pulsed laser deposition on sapphire substrates[J].Applied Surface Science: A Journal Devoted to the Properties of Interfaces in Relation to the Synthesis and Behaviour of Materials,2011(11):5121-5124. |
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