Study of material properties of Fe, S Co-doped SnO2 by first principles

Lu Yao; Wang Pei-Ji; Zhang Chang-Wen; Feng Xian-Yang; Jiang Lei; Zhang Guo-Lian

doi:10.7498/aps.61.023101

Abstract

Tin oxide has become one of hot points in transparent conductive materials due to its excellent electrical and optical properties. Based on the full-potential linearized augmented plane wave method (FP-LAPW), we investigate the electronic structure and the optical properties of the material Fe-S co-doped SnO2. The results show that the two co-doped compounds are all direct transition semiconductors with half-metallic properties. Fe-S co-doping can narrow the band gap, and the density of states (DOS) shifts toward the low energy with the increase of S concentration. The charge density of co-doped system is redistributed, and the degree of Fe polarization and the capacity of bonding are enhancd with the increase of S. What is more, the peaks of imaginary part of dielectric function and optical absorption are red shifted, and the absorption edge decreases with the increase of S concentration.

Keywords:

Authors and contacts

1.
School of Physics, University of Jinan, Jinan 250022, China
Funds: Project supported by the National National Science Foundation of China (Grant No. 61172028), the Natural Science Foundation of Shandong Province, China (Grant No. ZR2010EL017). and the Doctor Foundation of University of Jinan ( Grant No.xbs1043).

References

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[2]	Dolbec R, El Khakani M A, Serventi A M, Trudeau M , Saint- Jacques R G 2002 Thin Solid Films 419 230
[3]	Aukkaravittayapun S, Wongtida N, Kasecwatin T, Charojrochkul S, Unnanon K, Chindaudom K 2006 Thin Solid Films 496 117
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[5]	Jin Z G, Fan G, Zhang D F, Song Q L 2007 Southern Metals 10 5 (in Chinese) [荆忠国, 樊刚, 张德丰, 宋群玲 2007 南方金属 10 5]
[6]	Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. Part2 38 166
[7]	Yamamoto T, Katayama Y H 2001 Physica B 302 155
[8]	Wei F Y, Zeng L H, Shi B, Cui P, Peng S C 2008 Journal of The Chinese Ceramic Society 36 1272 (in Chinese) [魏凤玉, 曾华灵, 师彬, 崔鹏, 彭书传 2008 硅酸盐学报 36 1272]
[9]	Qin B 2005 J. of Yunnan University (Sci. and Tech.) 21 958 (in Chinese) [秦邦宏 2005 云南大学学报 (自然科学版) 21 958]
[10]	Gu J J, Liu L H, Qi Y K, Xu Q, Zhang H F, Sun H Y 2011 J. Appl. Phys. 109 023902
[11]	Hu Z G, Duan M Y, Xu M, Zhou X, Chen Q Y, Dong C J, Linghu R F 2009 Acta Phys. Sin. 58 1166 (in Chinese) [胡志刚, 段满益, 徐明, 周勋, 陈青云, 董成军, 令狐荣锋 2009 58 1166]
[12]	Wei F Y, Zhu T 2007 Applied Chemical Industry 36 421 (in Chinese) [魏凤玉, 祝童 2007 应用化工 36 421]
[13]	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 57 5828]
[14]	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 57 3138]
[15]	Wei F Y, Zeng L H, Shi B, Cui P, Peng S C 2008 Journal of The Chinese Ceramic Society 36 1272 (in Chinese) [魏凤玉, 曾华灵, 师彬, 崔鹏, 彭书传 2008 硅酸盐学报 36 1272]
[16]	Lu Y, Wang P J, Zhang C W, Feng X Y, Jiang L, Zhang G L 2011 Acta Phys. Sin. (in Chinese) [逯瑶, 王培吉, 张昌文, 冯现徉, 蒋雷, 张国莲 2011 ]
[17]	Karlheinz Schwarz 2003 Journal of Solid State Chemistry 176 319
[18]	Schwarz K, Blaha P, Madsen G K H 2002 Comput. Phys. Commun. 147 71
[19]	Thangaraju B 2002 Thin Solid Films 402 71
[20]	Hazen R M, Finger L W 1981 J. Phys. Chem. Solid 42 143
[21]	Bolzan A A, Fong C, Kennedy B J, Howard C J 1997 Acta Cryst B 53 373
[22]	Yu F, Wang P J, Zhang C W 2009 J. of Jinan University (Sci. and Tech.) 23 414 (in Chinese) [于峰, 王培吉, 张昌文 2009 济南大学学报 23 414]
[23]	Zheng Y,Liu Z Y, Dou F Q, Wang J H 2008 Electrical Materials 4 9 (in Chinese) [郑翼, 刘志勇, 窦富起, 王吉会 2008 电工材料 4 9]
[24]	Duan M Y, Xu M , Zhou H P, Chen Q Y, Hu Z G, Dong C J 2008 Acta Phys. Sin. 57 6520 (in Chinese) [段满益, 徐明, 周海平, 陈青云, 胡志刚, 董成军 2008 57 6520]
[25]	Zuo C Y, Wen J, Bai Y L 2010 Chin. Phys. B 19 047101
[26]	Zhang F Y, You J Q, Zeng Z, Zhong G H 2007 Chin. Phys. 16 3815

Cited By

[1]	Chopra K L, Major S, Pandya D K 1983 Thin Solid Films 102 1
[2]	Dolbec R, El Khakani M A, Serventi A M, Trudeau M , Saint- Jacques R G 2002 Thin Solid Films 419 230
[3]	Aukkaravittayapun S, Wongtida N, Kasecwatin T, Charojrochkul S, Unnanon K, Chindaudom K 2006 Thin Solid Films 496 117
[4]	Ji Z G, He Z J, Song Y L 2004 Acta Phys. Sin. 53 4330 (in Chinese) [季振国, 何振杰, 宋永梁 2004 53 4330]
[5]	Jin Z G, Fan G, Zhang D F, Song Q L 2007 Southern Metals 10 5 (in Chinese) [荆忠国, 樊刚, 张德丰, 宋群玲 2007 南方金属 10 5]
[6]	Yamamoto T, Yoshida H K 1999 Jpn. J. Appl. Phys. Part2 38 166
[7]	Yamamoto T, Katayama Y H 2001 Physica B 302 155
[8]	Wei F Y, Zeng L H, Shi B, Cui P, Peng S C 2008 Journal of The Chinese Ceramic Society 36 1272 (in Chinese) [魏凤玉, 曾华灵, 师彬, 崔鹏, 彭书传 2008 硅酸盐学报 36 1272]
[9]	Qin B 2005 J. of Yunnan University (Sci. and Tech.) 21 958 (in Chinese) [秦邦宏 2005 云南大学学报 (自然科学版) 21 958]
[10]	Gu J J, Liu L H, Qi Y K, Xu Q, Zhang H F, Sun H Y 2011 J. Appl. Phys. 109 023902
[11]	Hu Z G, Duan M Y, Xu M, Zhou X, Chen Q Y, Dong C J, Linghu R F 2009 Acta Phys. Sin. 58 1166 (in Chinese) [胡志刚, 段满益, 徐明, 周勋, 陈青云, 董成军, 令狐荣锋 2009 58 1166]
[12]	Wei F Y, Zhu T 2007 Applied Chemical Industry 36 421 (in Chinese) [魏凤玉, 祝童 2007 应用化工 36 421]
[13]	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 57 5828]
[14]	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 57 3138]
[15]	Wei F Y, Zeng L H, Shi B, Cui P, Peng S C 2008 Journal of The Chinese Ceramic Society 36 1272 (in Chinese) [魏凤玉, 曾华灵, 师彬, 崔鹏, 彭书传 2008 硅酸盐学报 36 1272]
[16]	Lu Y, Wang P J, Zhang C W, Feng X Y, Jiang L, Zhang G L 2011 Acta Phys. Sin. (in Chinese) [逯瑶, 王培吉, 张昌文, 冯现徉, 蒋雷, 张国莲 2011 ]
[17]	Karlheinz Schwarz 2003 Journal of Solid State Chemistry 176 319
[18]	Schwarz K, Blaha P, Madsen G K H 2002 Comput. Phys. Commun. 147 71
[19]	Thangaraju B 2002 Thin Solid Films 402 71
[20]	Hazen R M, Finger L W 1981 J. Phys. Chem. Solid 42 143
[21]	Bolzan A A, Fong C, Kennedy B J, Howard C J 1997 Acta Cryst B 53 373
[22]	Yu F, Wang P J, Zhang C W 2009 J. of Jinan University (Sci. and Tech.) 23 414 (in Chinese) [于峰, 王培吉, 张昌文 2009 济南大学学报 23 414]
[23]	Zheng Y,Liu Z Y, Dou F Q, Wang J H 2008 Electrical Materials 4 9 (in Chinese) [郑翼, 刘志勇, 窦富起, 王吉会 2008 电工材料 4 9]
[24]	Duan M Y, Xu M , Zhou H P, Chen Q Y, Hu Z G, Dong C J 2008 Acta Phys. Sin. 57 6520 (in Chinese) [段满益, 徐明, 周海平, 陈青云, 胡志刚, 董成军 2008 57 6520]
[25]	Zuo C Y, Wen J, Bai Y L 2010 Chin. Phys. B 19 047101
[26]	Zhang F Y, You J Q, Zeng Z, Zhong G H 2007 Chin. Phys. 16 3815

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Vol. 61, Issue 2 - 2012-01-20

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