First-principles study of optical and electronic properties of N-doped SnO2

Yu Feng; Wang Pei-Ji; Zhang Chang-Wen

doi:10.7498/aps.59.7285

Abstract

Using first-principles full potential linearized augmented plane wave method (FP-LAPW), we present the isosurface of spin density, total density of states and optical properties of undoped SnO2, substitutional N for O and substitutional N for Sn in SnO2. The results show that the band gap in two kinds of N-doped SnO2 is wider than that of SnO2 eigenstate, and the imaginary part of the dielectric function makes a blue shift corresponding to the increasing band gaps. It points out the relationship between electronic structure and optical properties in theory.

Keywords:

Authors and contacts

1.
School of Science, University of Jinan, Jinan 250022, China

References

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Cited By

[1]	Dolbec R, El Khakani MA, Serventi A M, Trudeau M, Saint-Jacques R G 2002 Thin Solid Films 419 230
[2]	Aukkaravittayapun S, Wongtida N, Kasecwatin T, Charojrochkul S, Unnanon K,Chindaudom K2006 Thin Solid Films 496 117
[3]	Du J, Ji Z G 2007 ActaPhys. Sin. 562388 (in Chinese) [杜娟、季振国 2007 物理学报 56 2388]
[4]	Wang H X, Yan Y, Mohammed Y Sh, Du X B, Li K, Jin H M 2009 J. Magn. Magn. Mater.321 337
[5]	Leonardo A E 2007 Physica B: Condens. Matter 389 140
[6]	Xu J, Huang S P, Wang Z S, Lu D X, Yuan T S2007 Acta Phys. Sin. 56 7195 (in Chinese) [徐剑、黄水平、王占山、鲁大学、苑同锁 2007 物理学报56 7195] 〖7] Roman L S, Valaski R, Canestraro C D, Magalhes E C S, Persson C, Ahuja R, da Silva E F Jr, Pepe I, Ferreira da Silva A 2006 Appl. Surf. Sci. 252 5361
[7]	Shi S L, Liu Y G, Zhang J Y, Wang T H 2009 Chin. Phys. B 18 4564
[8]	Luo Z H, Tang D S, Hai K, Yu F, Chen Y Q, He X W, Peng Y H, Yuan H J, Yang Y 2010 Chin. Phys. B 19 026102
[9]	Wimmer E, Krakauer H, Weinert M, Freeman A J 1980 Phys. Rev. B 24 864.
[10]	Thangaraju B 2002 Thin Solid Films 402 71
[11]	Hazen R M,Finger L W 1981 J. Phys. Chem. Solid42 143
[12]	Bolzan A A, Fong C, Kennedy B J, Howard C J 1997 Acta Cryst. B 53373
[13]	Yu F, Wang P J, Zhang C W 2009 J. University of Jinan (Sci. and Tech.) 23 414 (in Chinese) [于峰、王培吉、张昌文2009济南大学学报自然科学版23 414]
[14]	Nabi Z, Kellou A, Méabih S, Khalfi A, Benosman N 2003 Mater. Sci. Engng. B 98 104
[15]	Xu J, Huang S P, Wang Z S 2009 Solid State Commun. 149 527
[16]	Chen K, Fan G H, Zhang Y, Ding S F 2008 ActaPhys. Sin. 57 3138 (in Chinese) [陈琨、范广涵、章勇、丁少锋 2008 物理学报57 3138]
[17]	Pan S S, Ye C, Teng X M, Li L, Li G H2006 Appl. Phys. Lett. 89 251911
[18]	Xiao W Z, Wang L L, Xu L, Wan Q, Zou B S 2009 Solid State Commun. 149 1304
[19]	Sun X Q, Long R, Cheng X F, Zhao X, Dai Y, Huang B B 2008 J. Phys. Chem. C 112 9861
[20]	Pan S S, Ye C, Teng X M, Fan H T, Li G H 2006 Appl. Phys. A 85 21
[21]	Yang K S, Dai Y, Huang B B, Han S H 2006 J. Phys. Chem. B110 24011
[22]	Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong C J2008 ActaPhys. Sin. 57 6520 (in Chinese) [段满益、徐明、周海平、陈青云、胡志刚、董成军 2008物理学报57 6520]
[23]	Xu L, Tang C Q, Dai L, Tang D H, Ma X G 2007 ActaPhys. Sin. 56 1048 (in Chinese) [徐凌、唐超群、戴磊、唐代海、马新国2007物理学报56 1048]
[24]	Peng L P, Xu L, Yin J W 2007 ActaPhys. Sin. 56 1585(in Chinese) [彭丽萍、徐凌、尹建武 2007 物理学报56 1585]
[25]	Duan M Y,Xu M,Zhou H P, Shen Y B, Chen Q Y, Ding Y C,Zhu W J2007 ActaPhys. Sin. 565359(in Chinese) [段满益、徐明、周海平、沈益斌、陈青云、丁迎春、祝文军 2007物理学报 565359]

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Vol. 59, Issue 10 - 2010-05-20

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