采用基于密度泛函理论的线性缀加平面波(FLAPW)方法,研究了3d族过渡金属元素Fe对Ⅲ-Ⅴ族半导体InP的电子结构和光学性质的调控机理,并对其能带结构和电荷密度分布进行了分析.结果表明,InP为直接带隙半导体,其价带主要由P-3s和3p态构成,而导带则由In-5s电子态构成.当Fe元素替代In原子后,由于Fe和P原子的轨道杂化作用,InP带隙中出现杂质态,Fe-3d态产生自旋极化效应.随着Fe的掺杂浓度增大,Fe-P原子之间轨道杂化作用明显增加,费米能级逐渐进入价带,这导致了材料的电子跃迁几率提高,光学吸收边明显增强,跃迁峰发生红移.
参考文献
| [1] | Zhang, C.-W.;Wang, P.-J. .Tuning electronic and magnetic properties of AlN nanosheets with hydrogen and fluorine: First-principles prediction[J].Physics Letters, A,2011(41):3583-3587. |
| [2] | Rafael Gonzalez-Hernandez;William Lopez-Perez;Maria Guadalupe Moreno-Armenta;Jairo Arbey Rodriguez M .Adsorption and diffusion of 3d transition metal atoms on the GaN(0001) surface[J].Journal of Applied Physics,2011(8):083712-1-083712-6. |
| [3] | Zhang, W.;Wu, W.;Cheng, X. .First-principles study of phase transition and thermodynamic properties of InP[J].Physica, B. Condensed Matter,2010(21):4536-4540. |
| [4] | O. Arbouche;B. Belgoumene;B. Soudini;Y. Azzaz;H. Bendaoud;K. Amara .First-principles study on structural properties and phase stability of III-phosphide (BP, GaP, AlP and InP)[J].Computational Materials Science,2010(3):685-692. |
| [5] | Jiao, Z.-Y.;Ma, S.-H.;Guo, Y.-L. .Simulation of optical function for phosphide crystals following the DFT band structure calculations[J].Computational & theoretical chemistry,2011(1/3):79-84. |
| [6] | Haowei Peng;Jingbo Li;Shu-Shen Li;Jian-Bai Xia .Possible origin of ferromagnetism in undoped anatase TiO2[J].Physical review, B. Condensed matter and materials physics,2009(9):092411:1-092411:4. |
| [7] | Hui-Xiong Deng;Jingbo Li;Shu-Shen Li;Jian-Bai Xia;Aron Walsh;Su-Huai Wei .Origin of antiferromagnetism in CoO: A density functional theory study[J].Applied physics letters,2010(16):162508-1-162508-3. |
| [8] | 林秋宝,李仁全,曾永志,朱梓忠.TM掺杂的Ⅲ-Ⅴ族稀磁半导体电磁性质的第一原理计算[J].物理学报,2006(02):873-878. |
| [9] | 林竹,郭志友,毕艳军,董玉成.Cu掺杂的AlN铁磁性和光学性质的第一性原理研究[J].物理学报,2009(03):1917-1823. |
| [10] | 宋杨,梁淑华.ZnO：Sb掺杂机理的第一性原理研究[J].人工晶体学报,2012(02):528-534. |
| [11] | 赵宏健,薛晶文,周珏辉,赵宏伟.第一性原理研究InP的能带结构与光学性能[J].材料导报,2009(16):8-11. |
| [12] | 赵有文,董志远.InP 中深能级缺陷的产生与抑制现象[J].物理学报,2007(03):1476-1479. |
| [13] | 苗杉杉,赵有文,董志远,邓爱红,杨俊,王博.半绝缘InP的铁掺杂激活与电学补偿[J].半导体学报,2006(11):1934-1939. |
| [14] | Dong Shan,Zhu Feng.Electron-mediated ferromagnetism in Fe-doped InP: Theory and experiment[J].中国物理B（英文版）,2012(09):484-488. |
| [15] | Zhu HJ.;Kostial H.;Wassermeier M.;Schonherr HP.;Ploog KH.;Ramsteiner M. .Room-temperature spin injection from Fe into GaAs - art. no. 016601[J].Physical review letters,2001(1):016601_1-016601_4. |
| [16] | 包秀丽,张可言,李春霞,冉扬强.Cu、Zn掺杂对AlSb电子结构和光学性质的影响[J].人工晶体学报,2012(05):1451-1457. |
| [17] | 赵有文,罗以琳,冯汉源,C.D.Beling,林兰英.掺铁浓度对半绝缘磷化铟的一些性质的影响[J].半导体学报,2002(10):1041-1045. |
| [18] | Pulci O.;Schmidt WG.;Bechstedt F.;Ludge K. .First-principles study of (2 x 1) and (2 x 2) phosphorus-rich InP(001) surfaces[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,2000(2/3):272-282. |
| [19] | Xu, J;Huang, SP;Wang, ZS .First principle study on the electronic structure of fluorine-doped SnO2[J].Solid State Communications,2009(13/14):527-531. |
| [20] | 刘学超,施尔畏,宋力昕,张华伟,陈之战.固相反应法制备Co掺杂ZnO的磁性和光学性能研究[J].物理学报,2006(05):2557-2561. |
| [21] | 应杏娟,张兴德,郝志武.第一性原理研究氧化锌晶体的电子结构和光学性质[J].人工晶体学报,2007(04):784-788. |
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