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对于V高掺杂ZnO，当摩尔分数为0.0417–0.0625时，随着掺杂量的增加，吸收光谱出现蓝移减弱和蓝移增强两种不同实验结果均有文献报道. 采用密度泛函理论的第一性原理平面波超软赝势方法，构建未掺杂ZnO单胞模型、V高掺杂Zn1-xVxO（x=0.0417，0.0625）两种超胞模型，采用GGA+U 方法计算掺杂前后体系的形成能、态密度、分波态密度、磁性和吸收光谱. 结果表明，当V 的掺杂量（原子含量）为2.083%–3.125%时，随着V掺杂量增加，掺杂体系磁矩增大，磁性增强，并且掺杂体系体积增加，总能量下降，形成能减小，掺杂体系更稳定，同时，掺杂ZnO体系的最小光学带隙增宽，吸收带边向低能级方向移动. 上述计算结果与实验结果一致.Nowadays, the studies on optical band gap and absorption spectrum of V doped ZnO have presented two distinctly different experimental results, that is, the blue shift increases and decreases when the mole fraction of impurity increases in a range from 0.0417 to 0.0625. To solve this contradiction, according to the first-principles plane-wave ultrasoft pseudopotential of the density functional theory, we set up models for a pure ZnO cell and two supercells of Zn1-xVxO (x=0.0417, 0.0625) to calculate the total density of state, partial density of state, magnetism and absorption spectrum through using the method of GGA+U. The calculation results indicate that with the doping amount increasing from 2.083 at% to 3.125 at%, the magnetic moment of doping system increases and magnetism augments, too. Moreover, the volume of doping system increases, the total energy decreases and the formation energy becomes lower, thereby making the system more stable. Meanwhile, its optical band gap becomes wider, and the absorption spectrum shifts toward low energy. The calculation results are consistent with the experimental data.
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Keywords:
- V heavy doping ZnO /
- optical band gap /
- absorption spectrum /
- first-principles
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[21] Ska K Z 2001 Thin Solid Films 391 229
[22] Yan Y, AL-Jassim M M 2004 Phys. Rev. B 69 085204
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[34] Wang Q, Sun Q, Puru J, Zheng H, Note R, Kawazoe Y 2007 Appl. Phys. Lett. 91 063116
-
[1] Srikant V, Clarke D R 1998 J. Appl. Phys. 83 5447
[2] Tang Z K, Wong G K L, Yu P, Kawasaki M, Ohtomo A, Koinuma H, Segawa Y 1988 Appl. Phy. Lett. 72 3270
[3] Guang L, Li Q, Zhao Q X, Guo J X, Zhou Y, Jin L T, Geng B, Liu B T 2009 Acta Phys. Sin. 58 5624 (in Chinese) [关丽, 李强, 赵庆勋, 郭建新, 周阳, 金利涛, 耿波, 刘保亭 2009 物理学报 58 5624]
[4] Liu X C, Ji Y J, Zhao J Q, Liu L Q, Sun Z P, Dong H L 2010 Acta Phys. Sin. 59 4925 (in Chinese) [刘小村, 季燕菊, 赵俊卿, 刘立强, 孙兆鹏, 董和磊 2010 物理学报 59 4925]
[5] Li H L, Zhang Z, L Y B, Huang J Z, Zhang Y, Liu R X 2013 Acta Phys. Sin. 62 047101 (in Chinese) [李泓霖, 张仲, 吕英波, 黄金昭, 张英, 刘如喜 2013 物理学报 62 047101]
[6] Thienprasert J T, Rujirawat S, Klysubun W, Duenow J N, Coutts T J, Zhang S B, Look D C, Limpijumnong S 2013 Phys. Rev. Lett. 110 055502
[7] Lin Y C, Chang C H, Shen C H, Wang P W, Lee Y C 2010 Thin Solid Films 518 6055
[8] Krithiga R, Chandrasekaran G 2009 J. Cryst. Growth 311 4610
[9] Mhamdi A, Boukhachem A, Madani M, Lachheb H, Boubaker K, Amlouk A, Amlouk M 2013 Optik 124 3764
[10] Tahir N, Hussain S T, Usman M, Hasanain S K, Mumtaz A 2009 Appl. Surf. Sci. 255 8506
[11] Singh S, Rao M S R 2009 Phys. Rev. B 80 045210
[12] Wang Q B, Zhou C, Wu J, L T 2013 Opt. Commun. 297 79
[13] Hou Q Y, Dong H Y, Ma W, Zhao C W 2013 Acta Phys. Sin. 62 157101 (in Chinese) [侯清玉, 董红英, 马文, 赵春旺 2013 物理学报 62 157101]
[14] Hu C E, Zeng Z Y, Cheng Y, Chen X R, Cai L C 2008 Chin. Phys. B 17 3867
[15] Gui Q F, Cui L, Pan J, Hu J G 2013 Acta Phys. Sin. 62 087103 (in Chinese) [桂青凤, 崔 磊, 潘靖, 胡经国 2013 物理学报 62 087103]
[16] Zhang F C, Zhang Z Y, Zhang W H, Yan J F, Yun J N 2009 Chin. Phys. Lett. 26 016105
[17] El Mir L, Ghribi F, Hajiri M, Ben Ayadi Z, Diessas K, Cubukcu M, von Bardeleben H J 2011 Thin Solid Films 519 5787
[18] Wang L W, Meng L J, Teixeira V, Song S G, Xu Z, Xu X R 2009 Thin Solid Films 517 3721
[19] Luo J T, Zhu X Y, Fan B, Zeng F, Pan F 2009 J. Phys. D 42 115109
[20] Vanderbilt D 1990 Phys. Rev. B 41 7892
[21] Ska K Z 2001 Thin Solid Films 391 229
[22] Yan Y, AL-Jassim M M 2004 Phys. Rev. B 69 085204
[23] Wu L, Hou T J, Wang Y, Zhao Y F, Guo Z Y, Li Y Y, Lee S T 2012 J. Alloys Compd. 541 250
[24] García A G, Pérez W L, Hernádez R G 2013 Solid State Commun. 64 68
[25] Dunne P, Uhlemann M, Gebert A, Schultz L 2012 ECS Transactions 45 97
[26] Xu X G, Zhang D L, Wu Y, Zhang X, Li X Q, Yang H L, Jiang Y 2012 Rare Metals 31 107
[27] Vogel D, Krger P, Pollmann J 1995 Phys. Rev. B 52 R14316
[28] Karamat S, Rawat R S, Lee P, Tan T L, Ramanujan R V, Zhou W 2010 Appl. Surf. Sci. 256 2309
[29] Sorescu M, Diamandescu L, Tarabsanu-Mihaila D, Teodorescuv V S 2004 J. Mater. Sci. 39 675
[30] Wei L 2007 M. S. Dissertation (Kaifeng: Henan University) p64 (in Chinese) [魏凌 2007 硕士学位论文 (开封: 河南大学) 第64页]
[31] Cui X Y, Medvedeva J E, Delley B, Freeman A J, Newman N, Stampfl C 2005 Phys. Rev. Lett. 95 256404
[32] Mulliken R S 1995 J. Chem. Phys. 23 1833
[33] Huang K 2008 Solid State. Phys. (Beijing: Higher Education Press) pp422-426 (in Chinese) [黄昆 2008 固体物理学(北京: 高等教育出版社)第422–第426页]
[34] Wang Q, Sun Q, Puru J, Zheng H, Note R, Kawazoe Y 2007 Appl. Phys. Lett. 91 063116
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