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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, 建立了未掺杂ZnO单胞和两种不同浓度的Ga/N高共掺ZnO超胞模型, 分别进行了几何结构优化、总态密度分布和能带分布的计算. 研究表明, ZnO高共掺Ga/N的条件下, Ga/N高共掺浓度越大, 导电性能越弱, 并且高掺杂后高能区红移效应显著, 计算得到的结果与实验结果的变化趋势一致.
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关键词:
- Ga/N高共掺ZnO /
- 电导率 /
- 红移 /
- 第一性原理
Based on first principles within the density-functional theory, using the plane-wave ultrasoft pseudopotential method, the models of unit cell pure ZnO and two highly Ga/N co-doped supercells of Zn0.9375Ga0.0625O0.9375N0.0625 and Zn0.875Ga0.125O0.75N0.25 with different doping concentrations are constructed, and the geometry optimizations for the three models are carried out. The total density of states and the band structures are also calculated. The calculation results show that at a higher doping concentration, when the co-doping concentration is more than a special value, the conductivity decreases with the increase of Ga/N co-doping concentration in ZnO, furthermore the red shift effect is more prominent which is consistent with the change trend of the experimental results.-
Keywords:
- Ga/N heavily doped in ZnO /
- conductivity /
- red shift /
- first principle
[1] Huang Y H, Zhang Y, Gu Y S, Bai X D, Qi J J, Liao Q L, Liu J 2007 J. Phys. Chem. C 111 9039
[2] Zafar S, Ferekides C, Morel D J 1995 Vac. Sci. Technol. 13 2177
[3] Joseph M, Tabata H, Saeki H, Ueda K, Kawai T 2001 Physica B: Condensed Matter 302-303 140
[4] Kumar M, Kim T H, Kim S S, Lee B T 2006 Appl. Phys. Lett. 112103 89
[5] Li P, Deng S H, Zhang L, Li Y B, Zhang X Y, Xu J R 2010 Computat. Mater. Sci. 50 153
[6] Zhou C J, Kang J Y 2006 J. Phys: Condens. Matter 18 6281
[7] Yamamoto T 2002 Thin Solid Films 420-421 100
[8] Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese) [陈琨, 范广涵, 章勇, 丁少锋 2008 57 3138]
[9] Hou Q Y, Zhao C W, Jin Y J 2009 Acta Phys. Sin 58 7136 (in Chinese) [侯清玉, 赵春旺, 金永军 2009 58 7136]
[10] Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828 (in Chinese) [赵慧芳, 曹全喜, 李建涛 2008 57 5828]
[11] Tsukazaki A, Saito H, Tamura K, Ohtani M, Koinuma H, Sumiya M, Fuke S, Fukumura T, Kawasaki M 2002 Appl. Phys. Lett. 235 81
[12] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[13] Schleife A, Fuchs F, Furthmuller J, Bechstedt F 2006 Phys. Rev. B 73 245212
[14] Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys: Condens. Matter 9 767
[15] Zhang J K, Deng S H, Jin H 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎, 邓胜华, 金慧, 刘悦林 2007 56 5371]
[16] Yan Y, Zhang S B, Pantelides S T 2001 Phys. Rev. Lett. 86 5723
[17] Mapa M, Thushar K S, Saha B, Chakraborty P, Janet C M, Viswanath R P, Nari C M, Murty K V G K, Gopinath C S 2009 Chem. Mater. 21 2973
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[1] Huang Y H, Zhang Y, Gu Y S, Bai X D, Qi J J, Liao Q L, Liu J 2007 J. Phys. Chem. C 111 9039
[2] Zafar S, Ferekides C, Morel D J 1995 Vac. Sci. Technol. 13 2177
[3] Joseph M, Tabata H, Saeki H, Ueda K, Kawai T 2001 Physica B: Condensed Matter 302-303 140
[4] Kumar M, Kim T H, Kim S S, Lee B T 2006 Appl. Phys. Lett. 112103 89
[5] Li P, Deng S H, Zhang L, Li Y B, Zhang X Y, Xu J R 2010 Computat. Mater. Sci. 50 153
[6] Zhou C J, Kang J Y 2006 J. Phys: Condens. Matter 18 6281
[7] Yamamoto T 2002 Thin Solid Films 420-421 100
[8] Chen K, Fan G H, Zhang Y, Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese) [陈琨, 范广涵, 章勇, 丁少锋 2008 57 3138]
[9] Hou Q Y, Zhao C W, Jin Y J 2009 Acta Phys. Sin 58 7136 (in Chinese) [侯清玉, 赵春旺, 金永军 2009 58 7136]
[10] Zhao H F, Cao Q X, Li J T 2008 Acta Phys. Sin. 57 5828 (in Chinese) [赵慧芳, 曹全喜, 李建涛 2008 57 5828]
[11] Tsukazaki A, Saito H, Tamura K, Ohtani M, Koinuma H, Sumiya M, Fuke S, Fukumura T, Kawasaki M 2002 Appl. Phys. Lett. 235 81
[12] Payne M C, Teter M P, Allan D C, Arias T A, Joannopoulos J D 1992 Rev. Mod. Phys. 64 1045
[13] Schleife A, Fuchs F, Furthmuller J, Bechstedt F 2006 Phys. Rev. B 73 245212
[14] Anisimov V I, Aryasetiawan F, Lichtenstein A I 1997 J. Phys: Condens. Matter 9 767
[15] Zhang J K, Deng S H, Jin H 2007 Acta Phys. Sin. 56 5371 (in Chinese) [张金奎, 邓胜华, 金慧, 刘悦林 2007 56 5371]
[16] Yan Y, Zhang S B, Pantelides S T 2001 Phys. Rev. Lett. 86 5723
[17] Mapa M, Thushar K S, Saha B, Chakraborty P, Janet C M, Viswanath R P, Nari C M, Murty K V G K, Gopinath C S 2009 Chem. Mater. 21 2973
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