稀土元素(Sm,Tm)掺杂ZnO的电学与光学性质
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摘要
运用Materials Studio软件中的CASTEP子模块,借助第一性原理平面波超软赝势法,计算分析了稀土元素(Sm,Tm)掺杂ZnO前后的能带结构、态密度以及光学性质变化情况。计算结果表明,掺杂后体系的能带部分更加稠密,出现新的杂质能级,费米能级从价带顶处上移进入导带部分,出现载流子简并现象,形成简并半导体。掺杂体系显示出更强的金属性,呈现n型导电。同时定性分析了体系前后的光学吸收系数与介电函数的变化情况。
Based on the CASTEP module in Materials Studio software,the band structure,density of states and optical properties of rare earth elements( Sm and Tm) doped ZnO were calculated and analyzed by using the first principles plane wave super soft pseudo potential method. The calculated results showed that the energy band of the doped system became thicker and denser,and the impurity energy level was presented. The Fermi energy moved upward from the top of the valence band to the conduction band. The system transformed into degenerate semiconductor,and showed stronger metallicity which prsented n type conduction. Furthermore,the changes of the absorption coefficient and the dielectric function after doping were analyzed.
Based on the CASTEP module in Materials Studio software,the band structure,density of states and optical properties of rare earth elements( Sm and Tm) doped ZnO were calculated and analyzed by using the first principles plane wave super soft pseudo potential method. The calculated results showed that the energy band of the doped system became thicker and denser,and the impurity energy level was presented. The Fermi energy moved upward from the top of the valence band to the conduction band. The system transformed into degenerate semiconductor,and showed stronger metallicity which prsented n type conduction. Furthermore,the changes of the absorption coefficient and the dielectric function after doping were analyzed.
引文
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[2]Lang J,Han Q,Yang J,et al.Fabrication and optical properties of Ce-doped Zn O nanorods[J].Journal of Applied Physics,2010,107(7):3270-3275.
[3]Zhen Zhou,Toshitaka Komori,Tatsuya Ayukawa,et al.Liand Er-codoped Zn O with enhanced 1.54μm photoemission[J].Applied Physics Letters,2005,87(9):992-996.
[4]Chang J F,Lin W C,Hon M H.Effects of post-annealing on the structure and properties of Al doped zinc oxide films[J].Applied Surface Science,2001,183(2):18-25.
[5]Minami T,Sato H,Nanto H,et al.Group III impurity doped zinc oxide thin films prepared by RF magnetron sputtering[J].Japanese Journal of Applied Physics,2014,24(10):781-784.
[6]Tang W,Cameron D C.Aluminum doped zinc oxide transparent conductors deposited by the sol gel process[J].Thin Solid Films,1994,238(1):83-87.
[7]武军,杨银堂.K掺杂p型Zn O薄膜的制备及其表征[J].西安电子科技大学学报:自然科学版,2008,35(1):92-95.Wu Jun,Yang Yintang.Preparation and characterization of K-doped P type Zn O films[J].Journal of Xidian University:Natural Science Edition,2008,35(1):92-95.
[8]沈益斌,周勋,徐明,等.过渡金属掺杂Zn O的电子结构和光学性质[J].物理学报,2007,56(6):3440-3445.Shen Yibin,Zhou Xun,Xu Ming,et al.Electronic structure and optical properties of Zn O doped with transition metals[J].Acta Physics Sinica,2007,56(6):3440-3445.
[9]Lang J,Li X,Yang J,et al.Rapid synthesis and luminescence of the Eu 3+,Er 3+,codoped Zn O quantum-dot chain via chemical precipitation method[J].Applied Surface Science,2011,257(22):9574-9577.
[10]Bhushan S,Pandey A N,Kaza B R.Photo-and electroluminescence of undoped and rare earth doped Zn O electroluminors[J].Journal of Luminescence,1979,20(1):29-38.
[11]Kaur R,Singh A V,Mehra R M.Development of highly transparent and conducting yttrium doped Zn O films:the role of sol-gel stabilizers[J].Materials Science-Poland,2004,22(3):201-209.
[12]范涛健,袁俊辉,杨永勇,等.Co-Y共掺杂Zn O光电性质的第一性原理计算[J].无机化学学报,2016,32(7):1183-1189.Fan Taojian,Yuan Junhui,Yang Yongyong,et al.First principle calculation of the electronic structure and optical properties of Co-Y Co-doped Zn O[J].Chinese Journal of Inorganic Chemistry,2016,32(7):1183-1189.
[13]杨磊,方源达,宋丹丹,等.稀土金属掺杂Zn O磁学和光学性质的第一性原理研究[C].长沙:中国功能材料及其应用学术会议,2010.Yang Lei,Fang Yuanda,Song Dandan,et al.The first principle study of magnetic and optical properties of Zn O doped with rare earth metals[C].Changsha:China National Conference on Functional Materials and Applications,2010.
[14]李泓霖,张仲,吕英波,等.第一性原理研究稀土掺杂Zn O结构的光电性质[J].物理学报,2013(4):264-269.Li Honglin,Zhang Zhong,Lv Yingbo,et al.First principles study on the electronic and opticalproperties of Zn O doped with rare earth[J].Acta Physics Sinica,2013(4):264-269.
[15]Watanabe K,Sakairi M,Takahashi H,et al.Formation of Al-Zr composite oxide films on aluminum by sol gel coating and anodizing[J].Journal of Electroanalytical Chemistry,1999,473(2):250-255.
[16]Zhang M,Zhang C H,Shen J.First principles calculation of electronic structure of MgxZn1-x O codoped with aluminium and nitrogen[J].Chinese Physics B,2011,20(1):528-533.
[17]Janotti A,Segev D,Walle C G V D.Effects of cation d states on the structural and electronic properties of III-nitride and II-oxide wide-band[J].Physical Review B Condensed Matter,2006,74(4):45202-45209.
[18]Jaffe J,Snyder J,Lin Z,et al.LDA and GGA calculations for high-pressure phase transitions in Zn O and MgO[J].Physical Review B Condensed Matter,2000,62(3):1660-1665.
[19]刘恩科,朱秉升,罗晋生.半导体物理学[M].7版.北京:电子工业出版社,2011.Liu Enke,Zhu Bingsheng,Luo Jinsheng.Semiconductor physics[M].Seventh Edition.Beijing:Electronic Industry Press,2011.
[20]Lax M,Halperin B I.Impurity band tails in degenerate semiconductors[J].International Journal of Quantum Chemistry,2015,1(S1):767-774.
[21]Roul M K,Obasogie B,Kogo G,et al.Transparent and flexible heaters based on Al:Zn O degenerate semiconductor[J].Journal of Applied Physics,2017,122(13):135110-135117.
[22]Jyegal J.Thermal energy diffusion incorporating generalized einstein relation for degenerate semiconductors[J].Applied Sciences,2017,7(8):773-778.
[23]牟媛,吴振森,张耿,等.基于Kramers-Kronig关系建立金属太赫兹色散模型[J].物理学报,2017,66(12):13-22.Mou Yuan,Wu Zhensen,Zhang Geng,et al.Establishment of THz dispersion model of metals based on Kramers-Kronig relation[J].Acta Physics Sinica,2017,66(12):13-22.
[24]Madapu K K,Dhara S.Effect of strain relaxation and the burstein-moss energy shift on the optical properties of In Nfilms grown in the self-seeded catalytic process[J].Crystengcomm,2016,18(17):3114-3123.
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