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Citation: XIE Xue-Jia, ZHONG Li-Ping, LIANG Zhen-Hai, FAN Cai-Mei, HAN Pei-De. Electronic Structures of Ru-Doped SnO2 Semiconductor Solid Solutions[J]. Chinese Journal of Inorganic Chemistry, ;2013, 29(12): 2514-2520. doi: 10.3969/j.issn.1001-4861.2013.00.344 shu

Electronic Structures of Ru-Doped SnO2 Semiconductor Solid Solutions

  • 1.

    1 College of Chemistry and Chemical Engineering, Taiyuan University of Technology, Taiyuan 030024, China;

  • Received Date: 16 January 2013
    Available Online: 21 May 2013

    Fund Project: 国家自然科学基金(No.20771080，21176168)；国家自然科学基金委员会和神华集团有限责任公司联合资助项目(No.U1261103)；山西省国际科技合作项目(No.2012081016)资助项目。 (No.20771080，21176168)；国家自然科学基金委员会和神华集团有限责任公司联合资助项目(No.U1261103)；山西省国际科技合作项目(No.2012081016)

  • Ru-doped SnO2 semiconductor is a significant component of titanium based oxide acid-resistant anode. Using the first-principle method based on the density functional theory, crystal cells were built, which include SnO2 and variety proportions of Ru-doped SnO2, and electronic structures of Sn1-xRuxO2 semiconductor (x=0, 1/16, 1/12, 1/8, 1/6, 1/4, 1/2) were calculated after geometry optimization. Lattice parameters, electron density, band structure, and density of states are discussed. The results show that the corresponding lattice parameters reduce linearly with composition and the errors between calculated and experimental values of that are within 4%; in addition, the number of electrons filled at the bottom of the conduction band increases after doping, resulting in the strengthening of the conductivity of the solid solution after doping of Ru. The results provide a theoretical basis for the development and application of the Sn1-xRuxO2 solid solutions electrode.
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    1. [1]

      [1] Beer H B. J. Electrochem. Soc., 1980, 127 (8):303C-307C

    2. [2]

      [2] LIANG Zhen-Hai (梁镇海), SUN Yan-Ping (孙彦平). J. Inorg. Mater. (Wuji Cailiao Xuebao), 2001, 16 (1):183-187

    3. [3]

      [3] HUANG Yun-Tao (黄运涛), PENG Qiao (彭乔). Rare Metal Mater. Eng. (Xiyoujinshu Cailiao Yu Gongcheng), 2006, 35 (10):1610-1615

    4. [4]

      [4] Palmas S, Polcaro A M, Ferrara F, et al. J. Appl. Electrochem., 2008, 38 (7):907-913

    5. [5]

      [5] ZHANG Nai-Dong (张乃东), LI Ning (李宁), PENG YongZhen (彭永臻). Chinese J. Inorg. Chem. (Wuji Huaxue Xuebao), 2002, 18 (11):1173-1176

    6. [6]

      [6] LI Shan-Ping (李善评), CAO Han-Lin (曹翰林), HU Zhen (胡振). Chinese J. Inorg. Chem. (Wuji Huaxue Xuebao), 2008, 124 (3):369-374

    7. [7]

      [7] CHEN Ye (陈野), XU Wei-Chao (许维超), DUAN Ti-Gang (段体岗). Chinese J. Inorg. Chem. (Wuji Huaxue Xuebao), 2013, 29 (2):243-248

    8. [8]

      [8] Zainullina V. Phys. B, 2007, 391 (1):280-285

    9. [9]

      [9] Liang Z H, Ding Y B, Jia J Q, et al. Phys. B, 2011, 406 (11): 2266-2269

    10. [10]

      [10] XU Jian (徐剑), HUANG Shui-Ping (黄水平), WANG ZhanShan (王占山), et al. Acta Phys. Sin (Wuli Xuebao), 2007, 56 (12):7195-7200

    11. [11]

      [11] Lu Y, Wang P J, Zhang C W, et al. Phys. B, 2011, 406 (17): 3137-3141

    12. [12]

      [12] JIA Jin-Qian (贾金乾), XIE Xue-Jia (解学佳), LIANG ZhenHai (梁镇海), et al. Chem. J. Chinese Universities (Gaodeng Xuexiao Huaxue Xuebao), 2012, 33 (5):1050-1056

    13. [13]

      [13] Yu F, Wang P J, Zhang C W. Acta Phys. Sin., 2010, 59 (10): 7285-7290

    14. [14]

      [14] YU Feng (于峰), WANG Pei-Ji (王培吉), ZHANG ChangWen (张昌文). Acta Phys. Sin. (Wuli Xuebao), 2011, 60 (2): 023101

    15. [15]

      [15] Zhou W, Liu L J, Yuan M Y, et al. Comput. Mater. Sci., 2012, 54:109-114

    16. [16]

      [16] Hohenberg P, Kohn W. Phys. Rev., 1964, 136 (3B):B864-B871

    17. [17]

      [17] Haines J, Lé ger J M. Phys. Rev. B, 1997, 55 (17):11144-11154

    18. [18]

      [18] Gaudet J, Tavares A C, Trasatti S, et al. Chem. Mater., 2005, 17 (6):1570-1579

    19. [19]

      [19] Segall M D, Lindan P L D, Probert M J, et al. J. Phys.: Condens. Matter, 2002, 14 (11):2717-2744

    20. [20]

      [20] Perdew J P, Burke K, Ernzerhof M. Phys. Rev. Lett., 1996, 77 (18):3865-3868

    21. [21]

      [21] Pack J D, Monkhorst H J, Freeman D L. Solid State Commum., 1979, 29 (10):723-725

    22. [22]

      [22] Monkhorst H J, Pack J D. Phys. Rev. B, 1976, 13 (12):5188-5192

    23. [23]

      [23] LIU Ya-Ming (刘亚明), YAO Shu-Wen (姚树文), LIU Yu-Bo (刘玉波). J. Henan I. Sci. Technol. (Henan Keji Xueyuan Xuebao), 2011, 39 (1):78-82

    24. [24]

      [24] Klementová M, Rieder M, Weiss Z. J. GEO Sci., 2000, 45 (1-2):155-157

    25. [25]

      [25] Oviedo J, Gillan M. J. Surf. Sci., 2001, 490 (3):221-236

    26. [26]

      [26] Rantala T T, Rantala T S, Lantto V. Mater. Sci. Semicond. Process, 2000, 3 (1-2):103-107

    27. [27]

      [27] FANG Li-Min (房丽敏). Acta Phys. Sin. (Wuli Xuebao), 2011, 60 (5):056801

    28. [28]

      [28] Winkler B, Pickard C J. Phys. Rev. B, 2001, 63:214103

    29. [29]

      [29] HE Jian-Ping (何建平), LÜ Wen-Zhong (吕文中), WANG Xiao-Hong (汪小红). Acta Phys. Sin. (Wuli Xuebao), 2011, 60 (9):097102

    30. [30]

      [30] CHEN Jian-Hua (陈建华), ZENG Xiao-Qin (曾小钦), CHEN Ye (陈晔), et al. Chin. J. Nonferr. Met. (Zhongguo Youse Jinshu Xuebao), 2010, 20 (4):765-771

    31. [31]

      [31] DU Ye-Ping (杜晔平), CHEN Jing-Chao (陈敬超), FENG Jing (冯晶). Acta Phys.-Chim. Sin. (Wuli Huaxue Xuebao), 2009, 25 (2):278-284

    32. [32]

      [32] Dolbec R, Saint R G, Trudeau M, et al. Thin Solid Films, 2002, 419 (1-2):230-236

    33. [33]

      [33] ZHAO Zong-Yan (赵宗彦), LIU Qing-Ju (柳清菊), ZHANG Jin (张瑾), et al. Acta Phys. Sin. (Wuli Xuebao), 2007, 56 (11): 6592-6599

    34. [34]

      [34] LIN Wei (林伟), ZHANG Yong-Fan (章永凡), LI Yi (李奕), et al. Acta Phys.-Chim. Sin. (Wuli Huaxue Xuebao), 2006, 22 (1):76-81

    35. [35]

      [35] Zhu Z G, Deka R C, Chutia A, et al. J. Phys. Chem. Solids, 2009, 70 (9):1248-1255

    36. [36]

      [36] LIU Yu-Shuo (刘禹硕), LIU Yuan (刘元), LIU Hui-Ling (刘惠 玲). Mater. Sci. Technol. (Cailiao Kexue Yu Gongyi), 2010, 18 (6):810-814

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