Al、Ga、In掺杂ZnO形成能的第一性原理研究
First-Principles Studies of the Al, Ga, In-Doped ZnO Defect Formation Energy
DOI: 10.12677/APP.2016.62003, PDF,    科研立项经费支持
作者: 祁雨杭, 牛 丽*, 关 启, 许华梅, 卢会清, 由春秋：哈尔滨师范大学物理与电子工程学院，光电帯隙省部共建教育部重点实验室，黑龙江 哈尔滨
关键词: 第一性原理；LDA + U；掺杂ZnO；能带结构；形成能；First-Principles； LDA + U； Doped ZnO； Electronic Energy Band Structure； Defect Formation Energy
摘要: 利用LDA + U方法计算ⅢA族元素Al、Ga、In掺杂ZnO晶体的能带结构、形成能和跃迁能级，讨论ⅢA族元素掺杂ZnO晶体结构的稳定性和电离性质。替代掺杂在ZnO晶体中形成一个浅施主能级，容易发生电离；GaZn和Gai的形成能相对较低，晶体结构相对稳定；掺杂后ZnO导带下移，费米能级穿过导带。
Abstract: The defect formation energy and the defect transition energy level as well as electronic energy band structure of IIIA (Al, Ga and In)-doped ZnO crystal were investigated by density functional calculations using local density approximation + Hubbard U (LDA + U) approach. We discussed the stability and ionization properties of doped ZnO crystal. Alternative doping in ZnO crystal introduces a shallow donor level so that be ionized easily. GaZn and Gai has a low formation energy and the crystal structure is relatively stable. The conduction band of the doped ZnO is slightly decreased, the Fermi level moves into the conduction band.
文章引用：祁雨杭, 牛丽, 关启, 许华梅, 卢会清, 由春秋. Al、Ga、In掺杂ZnO形成能的第一性原理研究[J]. 应用物理, 2016, 6(2): 15-21. http://dx.doi.org/10.12677/APP.2016.62003

参考文献

[1] Hong, R.J., Jiang, X., Sittinger, V., et al. (2002) Uniformity in Large Area ZnO:Al Films Prepared by Reactive Midfrequency Magnetron Sputtering. Journal of Vacuum Science & Technology A, 20, 900-905. http://dx.doi.org/10.1116/1.1472420 [Google Scholar] [CrossRef] 
[2] Kim, H.-J., Lee, H.-N., Park, J.-C., et al. (2002) The Mechanism of Im-provement of Contact Resistivity in TFT-LCDs between IZO Layers and Al-Based Metal Lines by Diffusion of Mo Atoms. Current Applied Physics, 2, 451. http://dx.doi.org/10.1016/S1567-1739(02)00097-4 [Google Scholar] [CrossRef] 
[3] Jou, J.H., Han, M.Y. and Cheng, D.J. (1992) Substrate Dependent Internal Stress in Sputtered Zinc Oxide Thin Films. Applied Physics, 71, 4333-4336. http://dx.doi.org/10.1063/1.350815 [Google Scholar] [CrossRef] 
[4] Zhou, X.H., Hu, Q.-H. and Fu, Y. (2008) First-Principles LDA+U Studies of the In-Doped ZnO Transparent Conductive Oxide. Journal of Applied Physics, 104, 063703. http://dx.doi.org/10.1063/1.2978324 [Google Scholar] [CrossRef] 
[5] Jiang, X., Wong, F.L., Fung, M.K., et al. (2003) Aluminum-Doped Zinc Oxide Films as Transparent Conductive Electrode for Organic Light-Emitting Devices. Applied Physics Letters, 83, 1875-1877. http://dx.doi.org/10.1063/1.1605805 [Google Scholar] [CrossRef] 
[6] Lu, J.G., Fujita, S., Kawaharamura, T., et al. (2007) Carrier Concentration Dependence of Band Gap Shift in n-Type ZnO:Al Films. Journal of Applied Physics, 101, 083705. http://dx.doi.org/10.1063/1.2721374 [Google Scholar] [CrossRef] 
[7] Matsubara, M., Amini, M.N., Saniz, R., Lamoen, D. and Partoens, B. (2012) Attracting Shallow Donors: Hydrogen Passivation in (Al, Ga, In)-Doped ZnO. Physical Review B, 86, 165207.
[8] Kim, K.J. and Park, Y.R. (2001) Large and Abrupt Optical Band Gap Variation in In-Doped ZnO. Applied Physics Letters, 78, 475-477. http://dx.doi.org/10.1063/1.1342042 [Google Scholar] [CrossRef] 
[9] Ye, J.D., Gu, S.L., Zhu, S.M., Liu, S.M., Zheng, Y.D., Zhang, R. and Shi, Y. (2005) Fermi-Level Band Filling and Band-Gap Renormalization in Ga-Doped ZnO. Applied Physics Letters, 86, 192111. http://dx.doi.org/10.1063/1.1928322 [Google Scholar] [CrossRef] 
[10] Paier, J., Hirschl, R., Marsman, M. and Kresse, G. (2005) The Per-dew-Burke-Ernzerhof Exchange-Correlation Functional Applied to the G2-1 Test Set Using a Plane-Wave Basis Set. Journal of Chemical Physics, 122, 460-470. http://dx.doi.org/10.1063/1.1926272 [Google Scholar] [CrossRef] [PubMed]
[11] Sanizn, R., Xu, Y., Matsubara, M., Amini, M.N., Dixit, H., Lamoen, D. and Partoens, B. (2013) A Simplified Approach to the Band Gap Correction of Defect Formation Energies: Al, Ga, and In-Doped ZnO. Journal of Physics and Chemistry of Solids, 74, 45-50. http://dx.doi.org/10.1016/j.jpcs.2012.07.017 [Google Scholar] [CrossRef] 
[12] Van de Walle, C.G. and Neugebauer, J. (2004) First-Principles Calculations for Defects and Impurities: Applications to Ⅲ-Nitrides. Journal of Applied Physics, 95, 3851-3879. http://dx.doi.org/10.1063/1.1682673 [Google Scholar] [CrossRef] 
[13] Janotti, A. and Van de Walle, C.G. (2007) Native Point Defects in ZnO. Physical Review B, 76, 165202. http://dx.doi.org/10.1103/PhysRevB.76.165202 [Google Scholar] [CrossRef] 
[14] Thomas, M. (1997) Semiconductors-Basic Data. 2nd ed. Edited by O. Madelung, Springer, Berlin, 1996, viii, 317 pp., hardcover, DM 88.00, ISBN 3-540-60883-4. Chemical Vapor Deposition, 3, 288-289.
[15] Dean, J.A. (1992) Book Review: Lange’s Handbook of Chemistry. 14th Edition, McGraw-Hill, New York.

为你推荐