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The formation energies and ionization energies of Ag-N dual-doped ZnO and interstitial N and H monodoped ZnO:(Ag,N) are investigated from the firstprinciples pseudo-potential approach based on density functional theory. It is found that AgZn-NO accepter pair has lower formation energy and ionization energy than Ag-N related to acceptor clusters, which demonstrates that the p-type conductivity of Ag-N dual-doped ZnO system is mainly attributed to the formation of the accepter pairs. Moreover, when ZnO:(Ag,N) system has additional N atoms in some interstitial sites of ZnO crystal, interstitial N atom and AgZn-NO accepter pair prefer to bind together to form AgZn-(N2)O donor complex which lowers doping efficiency, which is not conducive to p-type conductivity. For H doping in the ZnO:(Ag,N) system, the interstitial H atoms also prefer to bind to the AgZn-NO accepter pair, forming acceptor-donor-acceptor (AgZn-H#em/em#-NO) triplet, which not only enhances the incorporation of acceptors (AgZn-NO) but also gives rise to a shallower acceptor level in the band gap in p-type ZnO crystal. Thus, it is suggested that H-assisted Ag-N codoping is an effective method of p-type doping in ZnO.
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Keywords:
- p-type ZnO /
- defect formation energy /
- acceptor ionization energy /
- first principles
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[14] Li Y L, Zhao X, Fan W L 2011 J. Phys. Chem. C 115 3552
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[23] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[24] Zhang S B, Northrup J E 1991 Phys. Rev. Lett. 67 2339
[25] Liu B, Gu M, Liu X L, Huang S M, Ni C 2010 Appl. Phys. Lett. 97 122101
[26] Lide D R 2007-2008 CRC Handbook of Chemistry and Physics (88th Ed.) (Boca Raton: CRC Press)
[27] Huang D, Zhao Y J, Chen D H, Shao Y Z 2008 Appl. Phys. Lett. 92 182509
[28] Volnianska O, Boguslawski P, Kaczkowski J, Jakubas P, Jezierski A, Kaminska E 2009 Phys. Rev. B 80 245212
[29] van Schilfgaarde M, Mryasov O N 2001 Phys. Rev. B 63 233205
[30] Furthmller J, Hachenberg F, Schleife A, Rogers D, Hosseini Teherani F, Bechstedt F 2012 Appl. Phys. Lett. 100 022107
[31] Janotti A, van de Walle C G 2007 Phys. Rev. B 76 165202
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[33] Lee E C, Chang K J 2004 Phys. Rev. B 70 115210
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[1] Look D C, Reynolds D C, Sizelove J R, Jones R L, Litton C W, Gantwell G, Harsch W C 1998 Solid State Commun. 105 399
[2] Tang Z K, Wong G K L, Yu P, Kawasaki M, Ohtomo A, Koinuma, Segawa Y 1998 Appl. Phys. Lett. 72 3270
[3] Tsukazaki A, Ohtomo A, Onuma T, Ohtani M, Makino T, Sumiya M, Ohtani K, Chichibu S F, Fuke S, Segawa Y, Ohno H, Koinuma H, Kawasaki M 2005 Nature Mater. 4 42
[4] Yao G R, Fan G H, Zheng S W, Ma J H, Chen J, Zhang Y, Li S T, Su S C, Zhang T 2012 Acta Phys. Sin. 61 176105 (in Chinese) [姚光锐, 范广涵, 郑树文, 马佳洪, 陈峻, 章勇, 李述体, 宿世臣, 张涛 2012 物理学报 61 17605]
[5] Lu J G, Zhang Y Z, Ye Z Z, Zhu L P, Wang L, Zhao B H 2006 Appl. Phys. Lett. 88 222114
[6] Zhang Y Z, Lu J G, Ye Z Z, He H P, Chen L L, Zhao B H 2009 Chin. Phys. Lett. 26 046103
[7] Zhang B Y, Yao B, Li Y F, Zhang Z Z, Li B H, Shan C X, Zhao D X, Shen D Z 2010 Appl. Phys. Lett. 97 222101
[8] Gai Y Q, Tang G, Li J B 2011 J. Phys. Chem. Solids 72 725
[9] Tang X, Cheng X F, Wagner D, Lu H F, Zhang Q Y 2011 J. Appl. Phys. 110 013711
[10] Liu J S, Shan C X, Shen H, Li B H, Zhang Z Z, Liu L, Zhang L G, Shen D Z 2012 Appl. Phys. Lett. 101 011106
[11] Kobayashi A, Sankey O F, Dow J D 1983 Phys. Rev. B 28 946
[12] Park C H, Zhang S B, Wei S 2002 Phys. Rev. B 66 073202
[13] Yan Y F, Al-Jassim M M, Wei S H 2006 Appl. Phys. Lett. 89 181912
[14] Li Y L, Zhao X, Fan W L 2011 J. Phys. Chem. C 115 3552
[15] Wang B, Zhao Y, Min J H, Sang W B 2009 Appl. Phys. A 94 715
[16] Duan L, Zhang W X, Yu X C, Jiang Z Q, Luan L J, Chen Y N, Li D L 2012 Appl. Surf. Sci. 258 10064
[17] Duan L, Zhang W X, Yu X C, Wang P, Jiang Z Q, Luan L J, Chen Y N, Li D L 2013 Solid State Commun. 157 45
[18] Yan Z, Ma Y P, Deng P R, Yu Z S, Liu C, Song Z T 2010 Appl. Surf. Sci. 256 2289
[19] Li W J, Kong C Y, Qin G P, Ruan H B, Yang T Y, Meng X D, Zhao Y H, Liang W W, Fang L 2012 Sci. Sin. -Phys. Mech. Astrom. 42 819 (in Chinese) [李万俊, 孔春阳, 秦国平, 阮海波, 杨天勇, 孟祥丹, 赵永红, 梁薇薇, 方亮 2012 中国科学 物理学 力学 天文学 42 819]
[20] van de Walle C G 2000 Phys. Pev. Lett. 85 1012
[21] Wu Y Y, Zou C W, Xu P S 2006 Acta Phys. Sin. 55 5466 (in Chinese) [武煜宇, 邹崇文, 徐彭寿 2006 物理学报 55 5466]
[22] Yang Y T, Wu J, Cai Y R, Ding R X, Song J X, Shi L C 2008 Acta Phys. Sin. 57 7151 (in Chinese) [杨银堂, 武军, 蔡玉荣, 丁瑞雪, 宋久旭, 石立春 2008 物理学报 57 7151]
[23] Kresse G, Furthmller J 1996 Phys. Rev. B 54 11169
[24] Zhang S B, Northrup J E 1991 Phys. Rev. Lett. 67 2339
[25] Liu B, Gu M, Liu X L, Huang S M, Ni C 2010 Appl. Phys. Lett. 97 122101
[26] Lide D R 2007-2008 CRC Handbook of Chemistry and Physics (88th Ed.) (Boca Raton: CRC Press)
[27] Huang D, Zhao Y J, Chen D H, Shao Y Z 2008 Appl. Phys. Lett. 92 182509
[28] Volnianska O, Boguslawski P, Kaczkowski J, Jakubas P, Jezierski A, Kaminska E 2009 Phys. Rev. B 80 245212
[29] van Schilfgaarde M, Mryasov O N 2001 Phys. Rev. B 63 233205
[30] Furthmller J, Hachenberg F, Schleife A, Rogers D, Hosseini Teherani F, Bechstedt F 2012 Appl. Phys. Lett. 100 022107
[31] Janotti A, van de Walle C G 2007 Phys. Rev. B 76 165202
[32] Li W J, Kong C Y, Ruan H B, Qin G P, Huang G J, Yang T Y, Liang W W, Zhao Y H, Meng X D, Yu P, Cui Y T, Fang L 2012 Solid State Commun. 152 147
[33] Lee E C, Chang K J 2004 Phys. Rev. B 70 115210
[34] Yamamoto T, Katayama-Yoshida H 1999 Jpn. J. Appl. Phys. 38 L166
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