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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
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[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 物理学报 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 物理学报 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 物理学报 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 物理学报 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
-
[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 物理学报 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 物理学报 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 物理学报 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 物理学报 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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