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

[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

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

[1]	Xu Da-Qing, Zhao Zi-Han, Li Pei-Xian, Wang Chao, Zhang Yan, Liu Shu-Lin, Tong Jun. First-principle study on electronic structures, magnetic, and optical properties of different valence Mn ions doped InN. Acta Physica Sinica, 2018, 67(8): 087501. doi: 10.7498/aps.67.20172504
[2]	Liu Huan, Li Gong-Ping, Xu Nan-Nan, Lin Qiao-Lu, Yang Lei, Wang Cang-Long. A simulation study of structural and optical properties in Cu ions implantation single-crystal rutile. Acta Physica Sinica, 2016, 65(20): 206102. doi: 10.7498/aps.65.206102
[3]	Hu Yong-Jin, Wu Yun-Pei, Liu Guo-Ying, Luo Shi-Jun, He Kai-Hua. Structural phase transition, electronic structures and optical properties of ZnTe. Acta Physica Sinica, 2015, 64(22): 227802. doi: 10.7498/aps.64.227802
[4]	Li Jian-Hua, Cui Yuan-Shun, Zeng Xiang-Hua, Chen Gui-Bin. Investigations of structural phase transition, electronic structures and optical properties in ZnS. Acta Physica Sinica, 2013, 62(7): 077102. doi: 10.7498/aps.62.077102
[5]	Chen Dong, Xiao He-Yang, Jia Wei, Chen Hong, Zhou He-Gen, Li Yi, Ding Kai-Ning, Zhang Yong-Fan. Electronic structures and optical properties of AAl2C4 (A=Zn, Cd, Hg; C=S, Se) semiconductors. Acta Physica Sinica, 2012, 61(12): 127103. doi: 10.7498/aps.61.127103
[6]	Duan Yong-Hua, Sun Yong. Electronic structure and optical properties of (α, β, γ)-Nb5Si3. Acta Physica Sinica, 2012, 61(21): 217101. doi: 10.7498/aps.61.217101
[7]	Feng Xian-Yang, Lu Yao, Jiang Lei, Zhang Guo-Lian, Zhang Chang-Wen, Wang Pei-Ji. Study of the optical properties of superlattices ZnO doped with indium. Acta Physica Sinica, 2012, 61(5): 057101. doi: 10.7498/aps.61.057101
[8]	Yu Ben-Hai, Liu Mo-Lin, Chen Dong. First principles study of structural, electronic and elastic properties of Mg2 Si polymorphs. Acta Physica Sinica, 2011, 60(8): 087105. doi: 10.7498/aps.60.087105
[9]	Jiang Lei, Wang Pei-Ji, Zhang Chang-Wen, Feng Xian-Yang, Lu Yao, Zhang Guo-Lian. Electronic structure and optical properties of Cr doped SnO2 superlattice. Acta Physica Sinica, 2011, 60(9): 093101. doi: 10.7498/aps.60.093101
[10]	Lu Yao, Wang Pei-Ji, Zhang Chang-Wen, Feng Xian-Yang, Jiang Lei, Zhang Guo-Lian. First-principles calculation on electronic structure and optical properties of iron-doped SnO2. Acta Physica Sinica, 2011, 60(11): 113101. doi: 10.7498/aps.60.113101
[11]	Lu Yao, Wang Pei-Ji, Zhang Chang-Wen, Jiang Lei, Zhang Guo-Lian, Song Peng. Material opto-electronic properties of In, N co-doped SnO2 studied by first principles. Acta Physica Sinica, 2011, 60(6): 063103. doi: 10.7498/aps.60.063103
[12]	Yu Feng, Wang Pei-Ji, Zhang Chang-Wen. Electronic structure and optical properties of Al-doped SnO2. Acta Physica Sinica, 2011, 60(2): 023101. doi: 10.7498/aps.60.023101
[13]	Yu Feng, Wang Pei-Ji, Zhang Chang-Wen. First-principles study of optical and electronic properties of N-doped SnO2. Acta Physica Sinica, 2010, 59(10): 7285-7290. doi: 10.7498/aps.59.7285
[14]	Liu Jian-Jun. The effect on electronic density of states and optical properties of ZnO by doping Ga. Acta Physica Sinica, 2010, 59(9): 6466-6472. doi: 10.7498/aps.59.6466
[15]	Kong Xiang-Lan, Hou Qin-Ying, Su Xi-Yu, Qi Yan-Hua, Zhi Xiao-Fen. First-principles study of the electronic structure and optical properties of Ba0.5Sr0.5TiO3. Acta Physica Sinica, 2009, 58(6): 4128-4131. doi: 10.7498/aps.58.4128
[16]	Xing Hai-Ying, Fan Guang-Han, Zhao De-Gang, He Miao, Zhang Yong, Zhou Tian-Ming. Electronic structure and optical properties of GaN with Mn-doping. Acta Physica Sinica, 2008, 57(10): 6513-6519. doi: 10.7498/aps.57.6513
[17]	Guan Li, Liu Bao-Ting, Li Xu, Zhao Qing-Xun, Wang Ying-Long, Guo Jian-Xin, Wang Shu-Biao. Electronic structure and optical properties of fluorite-structure TiO2. Acta Physica Sinica, 2008, 57(1): 482-487. doi: 10.7498/aps.57.482
[18]	Ji Zheng-Hua, Zeng Xiang-Hua, Hu Yong-Jin, Tan Ming-Qiu. Electronic structure and optical properties of ZnSe under high pressure. Acta Physica Sinica, 2008, 57(6): 3753-3759. doi: 10.7498/aps.57.3753
[19]	Hu Yong-Jin, Cui Lei, Zhao Jiang, Teng Yu-Yong, Zeng Xiang-Hua, Tan Ming-Qiu. Electronic structure and property of ZnS under high pressure. Acta Physica Sinica, 2007, 56(7): 4079-4084. doi: 10.7498/aps.56.4079
[20]	Pan Hong-Zhe, Xu Ming, Zhu Wen-Jun, Zhou Hai-Ping. First-principles study on the electrical structures and optical properties of β-Si3N4. Acta Physica Sinica, 2006, 55(7): 3585-3589. doi: 10.7498/aps.55.3585

Catalog

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

Metrics

Abstract views: 7777
PDF Downloads: 724
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板