Effects of N doping on photoelectric properties of along different directions of ZnO bulk and nanotube

doi:10.1088/1674-1056/23/12/126102

›› 2014, Vol. 23 ›› Issue (12): 126102-126102.doi: 10.1088/1674-1056/23/12/126102

• CONDENSED MATTER: STRUCTURAL, MECHANICAL, AND THERMAL PROPERTIES • 上一篇下一篇

Effects of N doping on photoelectric properties of along different directions of ZnO bulk and nanotube

郑红梅^a, 房晓勇^a, 蔡丽霞^a, 尹爱查^a, 金海波^b, 于晓霞^a, 曹茂盛^b

a School of Science, Yanshan University, Qinhuangdao 066004, China;
b School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China

收稿日期:2014-04-04 修回日期:2014-06-30 出版日期:2014-12-15 发布日期:2014-12-15
基金资助:
Project supported by the State Key Program of the National Natural Science Foundation of China (Grant No. 51132002) and the Natural Science Foundation of Hebei Province, China (Grant No. A2011203026).

Effects of N doping on photoelectric properties of along different directions of ZnO bulk and nanotube

Zheng Hong-Mei (郑红梅)^a, Fang Xiao-Yong (房晓勇)^a, Cai Li-Xia (蔡丽霞)^a, Yin Ai-Cha (尹爱查)^a, Jin Hai-Bo (金海波)^b, Yu Xiao-Xia (于晓霞)^a, Cao Mao-Sheng (曹茂盛)^b

a School of Science, Yanshan University, Qinhuangdao 066004, China;
b School of Materials Science and Engineering, Beijing Institute of Technology, Beijing 100081, China

Received:2014-04-04 Revised:2014-06-30 Online:2014-12-15 Published:2014-12-15
Contact: Fang Xiao-Yong, Cao Mao-Sheng E-mail:fang@ysu.edu.cn;caomaosheng@bit.edu.cn
Supported by:
Project supported by the State Key Program of the National Natural Science Foundation of China (Grant No. 51132002) and the Natural Science Foundation of Hebei Province, China (Grant No. A2011203026).

摘要/Abstract

摘要： The electronic structures and optical properties of N-doped ZnO bulks and nanotubes are investigated using the first-principles density functional method. The calculated results show that the main optical parameters of ZnO bulks are isotropic (especially in the high frequency region), while ZnO nanotubes exhibit anisotropic optical properties. N doping results show that ZnO bulks and nanotubes present more obvious anisotropies in the low-frequency region. Thereinto, the optical parameters of N-doped ZnO bulks along the [100] direction are greater than those along the [001] direction, while for N-doped nanotubes, the variable quantities of optical parameters along the [100] direction are less than those along the [001] direction. In addition, refractive indexes, electrical conductivities, dielectric constants, and absorption coefficients of ZnO bulks and nanotubes each contain an obvious spectral band in the deep ultraviolet (UV) (100 nm～ 300 nm). For each of N-doped ZnO bulks and nanotubes, a spectral peak appears in the UV and visible light region, showing that N doping can broaden the application scope of the optical properties of ZnO.

关键词: ZnO NTs, N-doped ZnO, electronic structure, optical properties, first-principles theory

Abstract: The electronic structures and optical properties of N-doped ZnO bulks and nanotubes are investigated using the first-principles density functional method. The calculated results show that the main optical parameters of ZnO bulks are isotropic (especially in the high frequency region), while ZnO nanotubes exhibit anisotropic optical properties. N doping results show that ZnO bulks and nanotubes present more obvious anisotropies in the low-frequency region. Thereinto, the optical parameters of N-doped ZnO bulks along the [100] direction are greater than those along the [001] direction, while for N-doped nanotubes, the variable quantities of optical parameters along the [100] direction are less than those along the [001] direction. In addition, refractive indexes, electrical conductivities, dielectric constants, and absorption coefficients of ZnO bulks and nanotubes each contain an obvious spectral band in the deep ultraviolet (UV) (100 nm～ 300 nm). For each of N-doped ZnO bulks and nanotubes, a spectral peak appears in the UV and visible light region, showing that N doping can broaden the application scope of the optical properties of ZnO.

Key words: ZnO NTs, N-doped ZnO, electronic structure, optical properties, first-principles theory

中图分类号: (Nanotubes)

61.46.Fg

61.72.uj (III-V and II-VI semiconductors) 73.22.-f (Electronic structure of nanoscale materials and related systems) 63.20.dk (First-principles theory)

郑红梅, 房晓勇, 蔡丽霞, 尹爱查, 金海波, 于晓霞, 曹茂盛. Effects of N doping on photoelectric properties of along different directions of ZnO bulk and nanotube[J]. , 2014, 23(12): 126102-126102.

Zheng Hong-Mei (郑红梅), Fang Xiao-Yong (房晓勇), Cai Li-Xia (蔡丽霞), Yin Ai-Cha (尹爱查), Jin Hai-Bo (金海波), Yu Xiao-Xia (于晓霞), Cao Mao-Sheng (曹茂盛). Effects of N doping on photoelectric properties of along different directions of ZnO bulk and nanotube[J]. Chin. Phys. B, 2014, 23(12): 126102-126102.

参考文献 0


[1]	van Vugt L K, Ruhle S, Ravindran P, Gerritsen H C, Kuipers L and Vanmaekelbergh D 2006 Phys. Rev. Lett. 97 147401 doi: 10.1103/PhysRevLett.97.147401

[2]	Wang R P, Xu G and Jin P 2004 Phys. Rev. B 69 113303 doi: 10.1103/PhysRevB.69.113303

[3]	Grabowska J, Meaney A, Nanda K K, Mosnier J P, Henry M O, Duclere J R and McGlynn E 2005 Phys. Rev. B 71 115439 doi: 10.1103/PhysRevB.71.115439

[4]	Koukli N 2008 Adv. Mater. 20 2190 doi: 10.1002/adma.200701071

[5]	Pan H, Luo J Z, Sun H, Feng Y P, Poh C K and Lin J Y 2006 Nanotechnology 17 2963 doi: 10.1088/0957-4484/17/12/023

[6]	MacDonald A H, Schiffer P and Samarth N 2005 Nat. Mater. 4 195 doi: 10.1038/nmat1325

[7]	Huang M H, Mao S, Feick H, Yan Y H, Wu V Y, Kind H, Weber E, Russo R and Yang P 2001 Science 292 1897 doi: 10.1126/science.1060367

[8]	Nomura K, Ohta H, Ueda K, Kamiya T, Hirano M and Hosono H 2003 Science 300 1269 doi: 10.1126/science.1083212

[9]	Suchea M, Christoulakis S, Moschovis K, Katsarakis N and Kiriakidis G 2006 Thin Solid Films 515 551 doi: 10.1016/j.tsf.2005.12.295

[10]	Fang X Y, Shi X L, Cao M S and Yuan J 2008 J. Appl. Phys. 104 096101 doi: 10.1063/1.3006008

[11]	Fang X Y, Cao M S, Shi X L, Hou Z L, Song W L and Yuan J 2010 J. Appl. Phys. 107 054304 doi: 10.1063/1.3295912

[12]	Gong W, Xu Z, Zhao S L, Liu X D, Fan X, Yang Q Q and Kong C 2013 Chin. Phys. B 22 128402

[13]	Pan Y W, Ren S T, Qu S L and Wang Q 2013 Chin. Phys. B 22 118102

[14]	Shi L H, Chen J, Zhang G and Li B W 2012 Phys. Lett. A 376 978 doi: 10.1016/j.physleta.2011.12.040

[15]	Dhara S and Giri P K 2012 Chem. Phys. Lett. 541 39 doi: 10.1016/j.cplett.2012.05.026

[16]	Thomas M A, Sun W W and Cui J B 2012 J. Phys. Chem. C 116 6383 doi: 10.1021/jp2107457

[17]	Sieber B, Liu H Q, Piret G, Laureyns J, Roussel P, Gelloz B, Szunerits S and Boukherroub R 2009 J. Phys. Chem. C 113 13646

[18]	Wu K P, Gu S L, Ye J D, Tang K, Zhu S M, Zhou M R, Huang Y R, Zhang R and Zheng Y D 2013 Chin. Phys. B 22 107103

[19]	Xu W Z, Ye Z Z, Ma D W, Lu H M, Zhu L P, Zhao B H, Yang X D and Xu Z Y 2005 Appl. Phys. Lett. 87 093110 doi: 10.1063/1.2035868

[20]	Xing Y J, Xi Z H, Zhang X D, Song J H, Wang R M, Xu J, Xue Z Q and Yu D P 2004 Solid State Commun. 129 671 doi: 10.1016/j.ssc.2003.11.049

[21]	Xing Y J, Xi Z H, Xue Z Q, Zhang X D, Song J H, Wang R M, Xu J, Song Y, Zhang S L and Yu D P 2003 Appl. Phys. Lett. 83 1689 doi: 10.1063/1.1605808

[22]	Elizondo S L and Mintmire J W 2007 J. Phys. Chem. C 111 17821 doi: 10.1021/jp071319+

[23]	Yang Y R, Yan X H, Guo Z H and Deng Y X 2008 Chin. Phys. B 17 3433

[24]	Dong J T, Zhang F C, Zhang W H and Zhang Z Y 2013 Sci. China: Phys. Mech. Astron. 56 706 doi: 10.1007/s11433-013-5038-0

[25]	Chai G L, Lin C S, Wang J Y, Zhang M Y, Wei J and Cheng W D 2011 J. Phys. Chem. C 115 2907 doi: 10.1021/jp105446m

[26]	Moradian R and Shahrokhi M 2012 Physica E 44 1760 doi: 10.1016/j.physe.2011.12.010

[27]	Wang S F, Zhang J M, Chen L Y and Xu K W 2012 J. Supercond. Nov. Magn. 25 2457 doi: 10.1007/s10948-012-1667-1

[28]	Moradian R and Shahrokhi M 2013 J. Phys. Chem. Solids 74 1063 doi: 10.1016/j.jpcs.2013.02.026

[29]	Feng X Y, Zhang C W, Xu X J and Wang P J 2013 Nanoscale Res. Lett. 8 365 doi: 10.1186/1556-276X-8-365

[30]	Peyghan A A and Noei M 2014 Physica B 432 105 doi: 10.1016/j.physb.2013.09.051

[31]	Gao J Y, Zhang X Z, Sun Y H, Zhao Q and Yu D P 2010 Nanotechnology 21 245703 doi: 10.1088/0957-4484/21/24/245703

[32]	Xu H, Rosa A L, Frauenheim T and Zhang P Q 2010 Phys. Status Solidi B 247 2195 doi: 10.1002/pssb.201046059

[33]	Wang F Z, Liu B, Zha Z J and Yuan S C 2009 Physica E 41 879 doi: 10.1016/j.physe.2008.12.026

[34]	He A L, Wang X Q, Fan Y Q and Feng Y P 2010 J. Appl. Phys. 108 084308 doi: 10.1063/1.3493207

[35]	Song D M and Li J C 2012 Comput. Mater. Sci. 65 175 doi: 10.1016/j.commatsci.2012.07.031

[36]	Zhou Y, Wang K, Fang X Y, Hou Z L, Jin H B and Cao M S 2012 Chin. Phys. Lett. 29 077102 doi: 10.1088/0256-307X/29/7/077102

[37]	Feng G Y, Fang X Y, Wang J J, Zhou Y, Lu R, Yuan J and Cao M S 2010 Physica B 405 2625 doi: 10.1016/j.physb.2010.03.015

[38]	Sun S B, Chang X T, Li X J and Li Z J 2013 Ceram. Int. 39 5197 doi: 10.1016/j.ceramint.2012.12.018

[39]	Nian H, Hahn S H, Koo K K, Shin E W and Kim E J 2009 Mater. Lett. 63 2246 doi: 10.1016/j.matlet.2009.07.038

Effects of N doping on photoelectric properties of along different directions of ZnO bulk and nanotube

Effects of N doping on photoelectric properties of along different directions of ZnO bulk and nanotube

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