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In order to investigate the properties of the p-type doping and reveal the mechanism of the hole concentration increasing after Cd：O codoping of wurtizite AlN，we have carried out first-principles calculations based on density-functional theory (DFT) for wurtizite AlN system. By calculating the binding energy of the Cdn-O（n=1，2，3，4）complex codoped AlN we found that Cd：O can be stabilized and the solubility of Cd can be increased in the system. We analysed the activation energies of the Cd and Cd2-O doped AlN and found that the activation energy of Cd2-O was decreased by 0.21 eV from that of Cd，which showed that the hole concentration of Cd2-O doped system was raised 103 times as that of Cd. We compared the band structures and densities of states，and found that the electrons of Cd atom on the 4d orbit moving to 2p orbit of N atom results in that the impurity levels which appeared near the Fermi level always occupy the highest valence band. Increasing the number of Cd atoms，the holes can occupy more states. In order to reduce the combining probability of Cd and O，hence，to enhance the Cd-N covalent characteristics and improve the hole concentration，it is important to control properly the concentrations of Cd and O.
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Keywords:
- Cd：O codoped /
- wurtzite AlN /
- electronic structure /
- p-type doping property
[1] ［1］Taniyasu Y，Kasu M，Makimoto T 2006 Nature 441 25
[2] ［2］ Monemar B，Mater J 1999 Sci.：Mater.Electron 10 227
[3] ［3］ VandeWalle C G，Stampfl C，Neugebauer J 1998 J. Cryst. Growth 189-190 505
[4] ［4］ Korotkov R Y，Gregie J M，Wessels B W 2002 Opto-Electron.Rev. 10 244
[5] ［5］ Wu R Q，Shen L，Yang M，Sha Z D，Cai Y Q，Feng Y P 2008 Phys. Rev. B 77 073203
[6] ［6］ Alex Zunger 2003 Appl. Phys. Lett. 83 59
[7] ［7］ Korotkov R Y，Gregie J M，Wessels B W 2001 Appl. Phys. Lett. 78 222
[8] ［8］ Tetsuya Akasaka，Toshiki Makimoto 2006 Appl. Phys. Lett. 88 041902
[9] ［9］ Segall M D，Lindan P，Probet M J，Pickard C J，Hasnip P J，Clark S J，Payne M C 2002 J. Phys. Condens. Matter 14 2717
[10] ］ Perdew J，Burke K，Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[11] ］ Anderson Janotti，David Segev，Van de Walle C G 2006 Phys. Rev. B 74 045202
[12] ］ Duan M Y，Xu M，Zhou H P，Shen Y B，Chen Q Y，Ding Y C，Zhu W J 2007 Acta Phys. Sin. 56 5359 (in Chinese) ［段满益、徐明、周海平、沈益斌、陈青云、丁迎春、祝文军 2007 56 5359］
[13] ］ Sham L J，Schluter M 1983 Phys. Rev. Lett. 51 1888
[14] ］ Anisimov V I，Aryasetiawan F，Lichtenstein A I 1997 J. Phys.：Condens. Matter 9 767
[15] ］ Shen Y B，Zhou X，Xu M，Ding Y C，Duan M Y，Linghu R F，Zhou W J 2007 Acta Phys. Sin. 56 3440 (in Chinese) ［沈益斌、周勋、徐明、丁迎春、段满益、令狐荣锋、祝文军 2007 56 3440］
[16] ］ Van de Walle C G，Neugebauer J 2004 J. Appl. Phys. 95 3851
[17] ］ Fara A，Bernardini F，Fiorentini V 1999 J. Appl. Phys. 85 2001
[18] ］ Nam K B，Nakarmi M L，Li J，Lin J Y，Jiang H X 2003 Appl. Phys. Lett. 83 878
[19] ］ Nakarmi M L，Nepal N，Ugolini C，Altahtamouni T M，Lin J Y，Jiang H X 2006 Appl. Phys. Lett. 89 152120
[20] ］ Fiorentini V，Bernardini F，Bosin A，Vanderbilt D，in Proceedings of the 23rd International Conference on the Physics of Semiconductors，edited by M.Scheffler and R. Zimmermann(World Scientific，Singapore，1996) p2877
[21] ］ Wang H，Chen A B 2001 Phys. Rev. B 63 125212
[22] ］ Ilegems M，Dingle R，Logan R A 1972 J. Appl. Phys. 43 3797
[23] ］ Ding S F，Fan G H，Li S T，Xiao B 2007 Acta Phys. Sin. 56 4062 (in Chinese) ［丁少峰、范广涵、李述体、肖冰 2007 56 4062］
[24] ］ Ye H G，Chen G D，Zhu Y Z，Zhang J W 2007 Acta Phys. Sin. 56 5376 (in Chinese) ［耶红刚、陈光德、竹有章、张俊武 2007 56 5376］
[25] ］ Zhang Y，Liu W，Niu H B 2008 Phys. Rev. B 77 035201
[26] ］Katayama-Yoshida H，Kato R，Yamamoto T 2001 J. Cryst. Growth 231 429
[27] ］ Yamamoto T Y，Katayama-Yoshida H 1998 J. Cryst. Growth 189-190 532
[28] ］ Chen K，Fan G H，Zhang Y，Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese) ［陈坤、范广涵、章勇、丁少锋 2008 57 3138］
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[1] ［1］Taniyasu Y，Kasu M，Makimoto T 2006 Nature 441 25
[2] ［2］ Monemar B，Mater J 1999 Sci.：Mater.Electron 10 227
[3] ［3］ VandeWalle C G，Stampfl C，Neugebauer J 1998 J. Cryst. Growth 189-190 505
[4] ［4］ Korotkov R Y，Gregie J M，Wessels B W 2002 Opto-Electron.Rev. 10 244
[5] ［5］ Wu R Q，Shen L，Yang M，Sha Z D，Cai Y Q，Feng Y P 2008 Phys. Rev. B 77 073203
[6] ［6］ Alex Zunger 2003 Appl. Phys. Lett. 83 59
[7] ［7］ Korotkov R Y，Gregie J M，Wessels B W 2001 Appl. Phys. Lett. 78 222
[8] ［8］ Tetsuya Akasaka，Toshiki Makimoto 2006 Appl. Phys. Lett. 88 041902
[9] ［9］ Segall M D，Lindan P，Probet M J，Pickard C J，Hasnip P J，Clark S J，Payne M C 2002 J. Phys. Condens. Matter 14 2717
[10] ］ Perdew J，Burke K，Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[11] ］ Anderson Janotti，David Segev，Van de Walle C G 2006 Phys. Rev. B 74 045202
[12] ］ Duan M Y，Xu M，Zhou H P，Shen Y B，Chen Q Y，Ding Y C，Zhu W J 2007 Acta Phys. Sin. 56 5359 (in Chinese) ［段满益、徐明、周海平、沈益斌、陈青云、丁迎春、祝文军 2007 56 5359］
[13] ］ Sham L J，Schluter M 1983 Phys. Rev. Lett. 51 1888
[14] ］ Anisimov V I，Aryasetiawan F，Lichtenstein A I 1997 J. Phys.：Condens. Matter 9 767
[15] ］ Shen Y B，Zhou X，Xu M，Ding Y C，Duan M Y，Linghu R F，Zhou W J 2007 Acta Phys. Sin. 56 3440 (in Chinese) ［沈益斌、周勋、徐明、丁迎春、段满益、令狐荣锋、祝文军 2007 56 3440］
[16] ］ Van de Walle C G，Neugebauer J 2004 J. Appl. Phys. 95 3851
[17] ］ Fara A，Bernardini F，Fiorentini V 1999 J. Appl. Phys. 85 2001
[18] ］ Nam K B，Nakarmi M L，Li J，Lin J Y，Jiang H X 2003 Appl. Phys. Lett. 83 878
[19] ］ Nakarmi M L，Nepal N，Ugolini C，Altahtamouni T M，Lin J Y，Jiang H X 2006 Appl. Phys. Lett. 89 152120
[20] ］ Fiorentini V，Bernardini F，Bosin A，Vanderbilt D，in Proceedings of the 23rd International Conference on the Physics of Semiconductors，edited by M.Scheffler and R. Zimmermann(World Scientific，Singapore，1996) p2877
[21] ］ Wang H，Chen A B 2001 Phys. Rev. B 63 125212
[22] ］ Ilegems M，Dingle R，Logan R A 1972 J. Appl. Phys. 43 3797
[23] ］ Ding S F，Fan G H，Li S T，Xiao B 2007 Acta Phys. Sin. 56 4062 (in Chinese) ［丁少峰、范广涵、李述体、肖冰 2007 56 4062］
[24] ］ Ye H G，Chen G D，Zhu Y Z，Zhang J W 2007 Acta Phys. Sin. 56 5376 (in Chinese) ［耶红刚、陈光德、竹有章、张俊武 2007 56 5376］
[25] ］ Zhang Y，Liu W，Niu H B 2008 Phys. Rev. B 77 035201
[26] ］Katayama-Yoshida H，Kato R，Yamamoto T 2001 J. Cryst. Growth 231 429
[27] ］ Yamamoto T Y，Katayama-Yoshida H 1998 J. Cryst. Growth 189-190 532
[28] ］ Chen K，Fan G H，Zhang Y，Ding S F 2008 Acta Phys. Sin. 57 3138 (in Chinese) ［陈坤、范广涵、章勇、丁少锋 2008 57 3138］
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