Ni、Co掺杂对ZnTe电子结构影响的研究
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摘要
研究了Ni、Co单掺杂ZnTe以及Ni-Co共掺杂ZnTe晶体材料的稳定性、磁性性质、能带结构、态密度。结果发现:由杂质替换能分析得到Co掺杂体系的稳定性最强;掺杂都使ZnTe晶体体系产生磁性,磁性的主要起源主要是Co、Ni与Te原子d轨之间的相互耦合;Co、Ni、Co-Ni共掺杂ZnTe晶体体系的禁带中都出现杂质能级,使ZnTe晶体体系的导电能力增强;Co、Ni掺杂以及Co-Ni共掺杂ZnTe结构的态密度总体向低能区移动。
The stability,magnetic properties,band structure and density of states of Ni,Co-doped ZnTe and Ni-Co co-doped ZnTe crystals were studied. It is found that the structural stability of Co doped ZnTe system is the strongest. The doped systems have magnetic,the reason is that the between nickel,cobalt and tellurium atom d orbits have the coupling. The enhancement of the conductivity of the doped system is due to the introduction of impurity levels in the band gap. Meanwhile,the state density of the doped ZnTe system moves to the low energy region.
The stability,magnetic properties,band structure and density of states of Ni,Co-doped ZnTe and Ni-Co co-doped ZnTe crystals were studied. It is found that the structural stability of Co doped ZnTe system is the strongest. The doped systems have magnetic,the reason is that the between nickel,cobalt and tellurium atom d orbits have the coupling. The enhancement of the conductivity of the doped system is due to the introduction of impurity levels in the band gap. Meanwhile,the state density of the doped ZnTe system moves to the low energy region.
引文
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[3]Zhou K,Li R P,Liu Y S,et al.Structure and photoelectric properties of Sb-doped Zn Te thin films[J].Journal of Materials Engineering,2015,43(3):35-41.
[4]Chen L A.A Study on the First principle of the diffusion behavior of interstitial Li atoms in Zn Te[J].Journal of Nanjing Xiaozhuang University,2016,6:29-31.
[5]LI Z X,Wang H S,Liu Y S,et al.Optical properties and XPS study of Dy-doped Zn Te thin films[J].Vacuum,2014,51(3):33-36.
[6]Duan H,Chen X S,Sun L Z,et al.First-principle calculations of structural properties and effective mass of zinc-blende Zn Te and Cd Te[J].Acta Phys Sin.,2005,54(11):5923-5300.
[7]Xia Z Q,Li R P.First principles study of rare earth doped in Zn Te used for Cd Te solar cell back contact layer[J].Acta Phys Sin.,2012,61(1):1-6.
[8]Ling H J J,Liang G Y.First principles study on the luminescence property of In doped Zn Te[J].Acta Phys.Sin.,2013,62(10):97-103.
[9]Wu D,Jian U Y,Zanu Y U,et al.Device structure-dependent field-effect and photoresponse performances of p-type Zn Te:Sb nanoribbons[J].Mater Chem,2012,22(13):6206-6212.
[10]Rao G K.Banuera K V.Shivakumar U K.Studies on the photoconductivity of vacuum deposited Zn Te thin film[J].Materials Research Bulletin,2010,45(10):1357-1360.
[11]Li Q F,Hu K,Yao J,et al.Effects of Zn Vacancy and Cu doping impurity on electronic structure and optical properties in Zn Te[J].Chinese Journal Of Luminescence,2013,34(9):1136-1143.
[12]Perdew J P,Burke K,Ernzerh M.Generalized Gradient Approximation Made Simple[J].Phys.Rev.Lett.,1996,77:3865.
[13]Zhang P X,Chen J H,Wei Q.Calculation of molecular and doped materials[M].Beijing:Science Press,2012:131.