采用基于密度泛函理论的第一原理平面波超软赝势法,对六方纤锌矿结构ZnO晶体,Na、N分别掺杂ZnO晶体,Na、N共掺杂ZnO晶体的几何结构进行了优化,其中Na、N共掺杂又分为Na、N相连和分开两种情况,以此为基础计算得到了这几种情况下ZnO晶体的能带结构,总态密度和分波态密度。结果表明,Na、N共掺得到的p型ZnO比单掺要好;两种共掺情况中Na、N分开会比Na、N相连p掺杂效果更好。
The geometry optimization of pure ZnO,Na,N single doped and Na-N co-doped wurtzite ZnO had been investigated by using first principle ultrasoft pseudo-potential approach of the plane wave based upon the density functional theory.Na,N co-doped ZnO has two cases which are Na,N connection and Na,N separation.Basing on the geometry optimization,the band structure,total density of states,partial density of states of these several kinds of wurtzite ZnO were studied.The results show that the effect of Na,N co-doped p-type ZnO is better than single-doped cases.Comparing to Na,N connection co-doped case,Na,N separation co-doped case could get a better p-type effect.
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,1997(17):2230-2232. |
[2] | 张富春,邓周虎,允江妮,阎军峰,张威虎,张志勇.应力条件下ZnO电子结构的第一性原理研究[J].功能材料,2006(07):1063-1066. |
[3] | Lee EC;Chang KJ .P-type doping with group-I elements and hydrogenation effect in ZnO[J].Physica, B. Condensed Matter,2006(0):707-710. |
[4] | 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(01):61-66. |
[5] | Park CH.;Zhang SB.;Wei SH. .Origin of p-type doping difficulty in ZnO: The impurity perspective - art. no. 073202[J].Physical Review.B.Condensed Matter,2002(7):3202-0. |
[6] | J. M. Bian;X. M. Li;X. D. Gao;W. D. Yu;L. D. Chen .Deposition and electrical properties of N-In codoped p-type ZnO films by ultrasonic spray pyrolysis[J].Applied physics letters,2004(4):541-543. |
[7] | 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. |
[8] | 林兰,叶志镇,龚丽,别勋,吕建国,赵炳辉.射频反应磁控溅射法退火生长Na-N共掺杂p-ZnO薄膜[J].发光学报,2010(02):199-203. |
[9] | 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. |
[10] | 高小奇,郭志友,张宇飞,曹东兴.Al-N共掺杂ZnO电子结构和光学性质[J].发光学报,2010(04):509-514. |
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