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Nowadays although the study of In-N co-doping effect on the photoelectric function of ZnO is relatively common, all of the In-N co-doped ZnO are of random doping, and the preferential locality doping using the unpolarized structure of ZnO has not been considered so far. Therefore, in this paper, based on the density functional theory using first-principles plane-wave ultrasoft pseudopotential method, the un-doped and the In-N heavily co-doped Zn1-xInxO1-yNy (x= 0.0625, y=0.125) in different orientations have been set up, and band structures and density of states have been calculated respectively. The calculated results show that the In-N atoms along the c-axis orientation has the advantages of high stability over those in the vertical c-axis direction, the band gap is narrower, the effective mass is smaller, the mobility is greater, and the hole concentration is higher, so that the conductivity of ZnO is higher in the In-N heavily co-doped materials. We believe that these results may be helpful to the design and preparation of the conductivity of In-N heavily co-doped ZnO.
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Keywords:
- In-N high codoped ZnO /
- conductivity /
- first-principles
[1] Bae S Y, Na C W, Kang J H, Park J 2005 J Phys. Chem. B 109 2526
[2] Badeker K 1907 Ann. Phys. (LeiPzig) 22 749
[3] GLima D, Kim D H, Kim J K, Kwon O, Yang K J, Park K I, Kim B S, Park S M W, Kwak D J 2006 SuPerlattice Microst 39 107
[4] Hao X T, Ma J, Zhang D H, Yang Y G, Ma H L, Cheng C F, Liu X D 2002 Mat. Sei. Eng. B 90 50
[5] Hao X T, Tan L W, Ong K S, Zhu F R 2006 J. Cryst. Growth 287 44
[6] Bian J M, Li X M, Chen L D, Yao Q 2004 Chem. Phys. Lett. 393 256
[7] Chen L L, Lu J G, Ye Z Z, Lin Y M, Zhao B H, Ye Y M, Li J S, Zhu L P 2005 App. Phys. Lett. 87 252106
[8] Yuan N Y, Fan L N, Li J H, Wang X Q 2007 App. Surf. Sci. 253 4990
[9] Chen L L, Ye Z Z, Lu J G, Chu P K 2006 App. Phys. Lett. 89 252113
[10] Zhao J L, Li X M, Krtschil A, Krost A, Yu W D, Zhang Y W, Gu Y F, Gao X D 2007 App. Phys. Lett. 90 062118
[11] 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]
[12] Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. 38 L166
[13] Li P, Deng S H, Zhang L, Yu J Y, Liu G H 2010 Chin. Phys. B 19 117102
[14] Mapa M, Sivaranjani K, Bhange D S, Saha B, Chakraborty P, Viswanath A K, Gopinath C S 2010 Chem. Mater. 22 565
[15] Roth A P, Webb J B, Williams D F 1981 Solid State Commun. 39 1269
[16] Erhart P, Albe K, Klein A 2006 Phys. Rev. B 73 205203
[17] Zhao J L, Li X M, Krtschil A, Krost A, Yu W D, Zhang Y W, Gu Y F, Gao X D 2007 App. Phys. Lett. 90 062118
[18] 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]
[19] Erhart P, Albe K, Klein A 2006 Phys. Rev. B 73 205203
[20] Zhang J K, Deng S H, Jin H, Liu R L 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]
[21] Schleife A, Fuchs F, Furthmller J 2006 J. Phys. Rev. B 73 245212
[22] Zhou C, Kang J 2004 13thProceedings of the International Conference on Semiconducting and Insulating Materials, Beijing China, September 20-25, 2004 pp81-84
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[1] Bae S Y, Na C W, Kang J H, Park J 2005 J Phys. Chem. B 109 2526
[2] Badeker K 1907 Ann. Phys. (LeiPzig) 22 749
[3] GLima D, Kim D H, Kim J K, Kwon O, Yang K J, Park K I, Kim B S, Park S M W, Kwak D J 2006 SuPerlattice Microst 39 107
[4] Hao X T, Ma J, Zhang D H, Yang Y G, Ma H L, Cheng C F, Liu X D 2002 Mat. Sei. Eng. B 90 50
[5] Hao X T, Tan L W, Ong K S, Zhu F R 2006 J. Cryst. Growth 287 44
[6] Bian J M, Li X M, Chen L D, Yao Q 2004 Chem. Phys. Lett. 393 256
[7] Chen L L, Lu J G, Ye Z Z, Lin Y M, Zhao B H, Ye Y M, Li J S, Zhu L P 2005 App. Phys. Lett. 87 252106
[8] Yuan N Y, Fan L N, Li J H, Wang X Q 2007 App. Surf. Sci. 253 4990
[9] Chen L L, Ye Z Z, Lu J G, Chu P K 2006 App. Phys. Lett. 89 252113
[10] Zhao J L, Li X M, Krtschil A, Krost A, Yu W D, Zhang Y W, Gu Y F, Gao X D 2007 App. Phys. Lett. 90 062118
[11] 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]
[12] Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. 38 L166
[13] Li P, Deng S H, Zhang L, Yu J Y, Liu G H 2010 Chin. Phys. B 19 117102
[14] Mapa M, Sivaranjani K, Bhange D S, Saha B, Chakraborty P, Viswanath A K, Gopinath C S 2010 Chem. Mater. 22 565
[15] Roth A P, Webb J B, Williams D F 1981 Solid State Commun. 39 1269
[16] Erhart P, Albe K, Klein A 2006 Phys. Rev. B 73 205203
[17] Zhao J L, Li X M, Krtschil A, Krost A, Yu W D, Zhang Y W, Gu Y F, Gao X D 2007 App. Phys. Lett. 90 062118
[18] 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]
[19] Erhart P, Albe K, Klein A 2006 Phys. Rev. B 73 205203
[20] Zhang J K, Deng S H, Jin H, Liu R L 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]
[21] Schleife A, Fuchs F, Furthmller J 2006 J. Phys. Rev. B 73 245212
[22] Zhou C, Kang J 2004 13thProceedings of the International Conference on Semiconducting and Insulating Materials, Beijing China, September 20-25, 2004 pp81-84
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