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目前，氧空位对ZnO形成杂质能级的研究结果存在相反的结论，深杂质能级和浅杂质能级两种实验结果均有文献报道，并且，在实验中高温加热的条件下，氧空位体系ZnO中导带自由电子增加的来源认识不足. 为了解决此问题，本文采用密度泛函理论框架下的第一性原理平面波超软赝势方法，建立了纯的与两种不同氧空位浓度ZnO超胞模型，分别对模型进行了几何结构优化、态密度分布、能带分布、布居值和差分电荷密度的计算. 结果表明，氧空位浓度越大，系统能量越上升、稳定性越下降、形成能越高、氧空位越难、导带越向低能方向移动、电子跃迁宽度越减小、吸收光谱越红移. 这对设计制备新型氧空位ZnO体系光学器件有一定的理论指导作用.
[1] Yu A, Qian J S, Pan H, Cui Y M, Xu M G, Tu L, Chai Q L, Zhou X F 2011 Sensor Actuat. B 158 9
[2] Razali R, Zak A K, Majid W H A, Darroudi M 2011 Ceram. Int. 37 3657
[3] Vinodkumar R, Lethy K J, Beena D, Detty A P, Navas I, Nayar U V, Pillai V P M, Ganesan V, Reddy V R 2010 Sol. Energ. Mat. Sol. C 94 68
[4] Karamdel J, Dee C F, Majlis B Y 2010 Appl. Surf. Sci. 256 6164
[5] Ye N, Chen C C 2012 Opt. Mater. 34 753
[6] Lin B X, Fu Z X, Jia Y B 2001 Appl. Phys. Lett. 79 943
[7] Gao D, Zhang J, Yang G J, Qi J, Si M S, Xue D S 2011 J. Phys. Chem. C 115 16405
[8] Li G R, Hu T, Pan G L, Yan T Y, Gao X P, Zhu H Y 2008 J. Phys. Chem. C 112 11859
[9] Cheng L, Zhang Z Y, Shao J X 2011 Acta Phys. Chim. Sin. 27 846 (in Chinese) [成丽, 张子英, 邵建新 2011 物理化学学报 27 846]
[10] Zhao J L, Zhang W Q, Li X M, Feng J W, Shi X 2006 J. Phys.: Condens. Matter 18 1495
[11] Halliburton L E, Giles N C, Garces N Y, Luo M, Xu C C, Bai L H, Boatner L A 2005 Appl. Phys. Lett. 87 172108
[12] Vlasenko L S, Watkins G D 2005 Phys. Rev. B 71 125210
[13] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Z. Kristallogr. 220 567
[14] Xu X G, Zhang D L, Wu Y, Zhang X, Li X Q, Yang H L, Jiang Y 2012 Rare Metals 31 107
[15] Zhang D L, Xu X G, Wang W, Zhang X, Yang H L, Wu Y, Ma C Z, Jiang Y 2012 Rare Metals 31 112
[16] Janotti A, Vander W C G 2007 Phys. Rev. B 76 165202
[17] Chen L J, Hou Z F, Zhu Z Z, Yang Y 2003 Acta Phys. Sin. 52 2229 (in Chinese) [陈丽娟, 侯柱锋, 朱梓忠, 杨勇 2003 物理学报 52 2229]
[18] Erhart P, Albe K, Klein A 2006 Phys. Rev. B 73 205203
[19] Mapa M, Sivaranjani K, Bhange D S, Saha B, Chakraborty P, Viswanath A K, Gopinath C S 2010 Chem. Mater. 22 565
[20] Look D C, Hemsky J W, Sizelove J R 1999 Phys. Rev. Lett. 82 2552
[21] Shen X C 2002 Semiconductor Spectroscopy and Optical Properties (Beijing: Science Press) pp136-137 (in Chinese) [沈学础 2002 半导体光谱和光学性质(第二版) (北京: 科学出版社) 第136–137页]
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[1] Yu A, Qian J S, Pan H, Cui Y M, Xu M G, Tu L, Chai Q L, Zhou X F 2011 Sensor Actuat. B 158 9
[2] Razali R, Zak A K, Majid W H A, Darroudi M 2011 Ceram. Int. 37 3657
[3] Vinodkumar R, Lethy K J, Beena D, Detty A P, Navas I, Nayar U V, Pillai V P M, Ganesan V, Reddy V R 2010 Sol. Energ. Mat. Sol. C 94 68
[4] Karamdel J, Dee C F, Majlis B Y 2010 Appl. Surf. Sci. 256 6164
[5] Ye N, Chen C C 2012 Opt. Mater. 34 753
[6] Lin B X, Fu Z X, Jia Y B 2001 Appl. Phys. Lett. 79 943
[7] Gao D, Zhang J, Yang G J, Qi J, Si M S, Xue D S 2011 J. Phys. Chem. C 115 16405
[8] Li G R, Hu T, Pan G L, Yan T Y, Gao X P, Zhu H Y 2008 J. Phys. Chem. C 112 11859
[9] Cheng L, Zhang Z Y, Shao J X 2011 Acta Phys. Chim. Sin. 27 846 (in Chinese) [成丽, 张子英, 邵建新 2011 物理化学学报 27 846]
[10] Zhao J L, Zhang W Q, Li X M, Feng J W, Shi X 2006 J. Phys.: Condens. Matter 18 1495
[11] Halliburton L E, Giles N C, Garces N Y, Luo M, Xu C C, Bai L H, Boatner L A 2005 Appl. Phys. Lett. 87 172108
[12] Vlasenko L S, Watkins G D 2005 Phys. Rev. B 71 125210
[13] Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I J, Refson K, Payne M C 2005 Z. Kristallogr. 220 567
[14] Xu X G, Zhang D L, Wu Y, Zhang X, Li X Q, Yang H L, Jiang Y 2012 Rare Metals 31 107
[15] Zhang D L, Xu X G, Wang W, Zhang X, Yang H L, Wu Y, Ma C Z, Jiang Y 2012 Rare Metals 31 112
[16] Janotti A, Vander W C G 2007 Phys. Rev. B 76 165202
[17] Chen L J, Hou Z F, Zhu Z Z, Yang Y 2003 Acta Phys. Sin. 52 2229 (in Chinese) [陈丽娟, 侯柱锋, 朱梓忠, 杨勇 2003 物理学报 52 2229]
[18] Erhart P, Albe K, Klein A 2006 Phys. Rev. B 73 205203
[19] Mapa M, Sivaranjani K, Bhange D S, Saha B, Chakraborty P, Viswanath A K, Gopinath C S 2010 Chem. Mater. 22 565
[20] Look D C, Hemsky J W, Sizelove J R 1999 Phys. Rev. Lett. 82 2552
[21] Shen X C 2002 Semiconductor Spectroscopy and Optical Properties (Beijing: Science Press) pp136-137 (in Chinese) [沈学础 2002 半导体光谱和光学性质(第二版) (北京: 科学出版社) 第136–137页]
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