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The electronic structures of ZnO and (Zn,Al)O are investigated by using the first-principles pseudopotential plane wave method in the generalized gradient approximation. The effects of Al doping on the bonding of ZnO and the interaction between electrons are analyzed from atomic population, bond population, energy band and electronic density of states based on the molecular orbital theory. Carrier concentration of (Zn,Al)O is calculated from the first-principles calculations, furthermore the change in ZnO conductivity is analyzed. The carrier concentration and the conductivity of ZnO are increased significantly by Al doped ZnO compared with the experimental results.
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Keywords:
- first-principles /
- electronic structures /
- conductivity /
- (Zn /
- Al)O
[1] Nomura K, Ohta H, Ueda K, Kamiya T, Hirano M, Hosono H 2003 Science 300 1269
[2] Pearton S J, Norton D P, Ip K, Heoa Y W, Steinerb T 2005 Prog.Mater.Sci. 50 293
[3] Suchea M, Christoulakis S, Moschovis K, Katsarakis N, Kiriakidis G 2006 Thin Solid Films 515 551
[4] Michelotti F, Belardini A, Rousseau A, Ratsimihety A, Schoer G, Mueller J 2006 J.Non-Cryst Solids 352 2339
[5] Jeong W J, Kim S K, Park G C 2006 Thin Solid Films 506 180
[6] Papadopoulou E L, Varda M, Kouroupis A K, Androulidaki M, Chikoidze E, Galtier P, Huyberechts G, Aperathitis E 2008 Thin Solid Films 516 8141
[7] Fournier C, Bamiduro O, Mustafa H, Mundle R, Konda R B, Williams F, Pradhan A K 2008 Semicond. Sci. Technol. 23 085019
[8] Zhong W W, Liu F M, Cai L G, Zhou C C, Ding P, Zhang H 2010 Chin. Phys. B 19 107306
[9] Imai Y J, Watanabe A 2004 Journal of Materials Science: Materials in Electronics 15 743
[10] Zhang F C, Zhang Z Y, Zhang W H, Yan J F, Yun J N 2009 Acta. Optica. Sinica 29 1025 (in Chinese) [张富春、张志勇、张威虎、阎军峰、贠江妮 2009 光学学报 29 1025]
[11] Huang Y X, Cao Q X, Li Z M, Li G F, Wang Y P, Wei Y G 2009 Acta Phys. Sin. 58 8002(in Chinese) [黄云霞、曹全喜、李智敏、李桂芳、王毓鹏、卫云鸽 2009 58 8002]
[12] 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]
[13] Pearton S J, Norton D P, Ip K, Heo Y W ,Steiner T 2004 J. Vac. Sci. Technol. B 22 932
[14] Janotti A, Segev D, Van de Walle C G 2006 Phys. Rev. B 74 0452021
[15] Vogel D, Kruger P, Pollmann J 1995 Phys. Rev. B 52 14316
[16] Liu J J 2010 Acta Phys. Sin. 59 6458 (in Chinese) [刘建军 2010 59 6458]
[17] Toshiki T, Michitaka O, Koichi E, Hiromichi A 1997 J. Mater. Chem. 7 85
[18] Look D C, Clafin B, Alivov Y I, Park S J 2004 Phys. Stat. Sol. A 201 2203
[19] Agashe C, Kluth O, Hupkes J, Zastrow U, Rech B 2004 J. Appl. Phys. 95 1911
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[1] Nomura K, Ohta H, Ueda K, Kamiya T, Hirano M, Hosono H 2003 Science 300 1269
[2] Pearton S J, Norton D P, Ip K, Heoa Y W, Steinerb T 2005 Prog.Mater.Sci. 50 293
[3] Suchea M, Christoulakis S, Moschovis K, Katsarakis N, Kiriakidis G 2006 Thin Solid Films 515 551
[4] Michelotti F, Belardini A, Rousseau A, Ratsimihety A, Schoer G, Mueller J 2006 J.Non-Cryst Solids 352 2339
[5] Jeong W J, Kim S K, Park G C 2006 Thin Solid Films 506 180
[6] Papadopoulou E L, Varda M, Kouroupis A K, Androulidaki M, Chikoidze E, Galtier P, Huyberechts G, Aperathitis E 2008 Thin Solid Films 516 8141
[7] Fournier C, Bamiduro O, Mustafa H, Mundle R, Konda R B, Williams F, Pradhan A K 2008 Semicond. Sci. Technol. 23 085019
[8] Zhong W W, Liu F M, Cai L G, Zhou C C, Ding P, Zhang H 2010 Chin. Phys. B 19 107306
[9] Imai Y J, Watanabe A 2004 Journal of Materials Science: Materials in Electronics 15 743
[10] Zhang F C, Zhang Z Y, Zhang W H, Yan J F, Yun J N 2009 Acta. Optica. Sinica 29 1025 (in Chinese) [张富春、张志勇、张威虎、阎军峰、贠江妮 2009 光学学报 29 1025]
[11] Huang Y X, Cao Q X, Li Z M, Li G F, Wang Y P, Wei Y G 2009 Acta Phys. Sin. 58 8002(in Chinese) [黄云霞、曹全喜、李智敏、李桂芳、王毓鹏、卫云鸽 2009 58 8002]
[12] 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]
[13] Pearton S J, Norton D P, Ip K, Heo Y W ,Steiner T 2004 J. Vac. Sci. Technol. B 22 932
[14] Janotti A, Segev D, Van de Walle C G 2006 Phys. Rev. B 74 0452021
[15] Vogel D, Kruger P, Pollmann J 1995 Phys. Rev. B 52 14316
[16] Liu J J 2010 Acta Phys. Sin. 59 6458 (in Chinese) [刘建军 2010 59 6458]
[17] Toshiki T, Michitaka O, Koichi E, Hiromichi A 1997 J. Mater. Chem. 7 85
[18] Look D C, Clafin B, Alivov Y I, Park S J 2004 Phys. Stat. Sol. A 201 2203
[19] Agashe C, Kluth O, Hupkes J, Zastrow U, Rech B 2004 J. Appl. Phys. 95 1911
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