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
-
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.
-
-
-
[1]
[1] Beer H B. J. Electrochem. Soc., 1980, 127 (8):303C-307C
-
[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] 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] Palmas S, Polcaro A M, Ferrara F, et al. J. Appl. Electrochem., 2008, 38 (7):907-913
-
[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] 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] 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] Zainullina V. Phys. B, 2007, 391 (1):280-285
-
[9]
[9] Liang Z H, Ding Y B, Jia J Q, et al. Phys. B, 2011, 406 (11): 2266-2269
-
[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] Lu Y, Wang P J, Zhang C W, et al. Phys. B, 2011, 406 (17): 3137-3141
-
[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] Yu F, Wang P J, Zhang C W. Acta Phys. Sin., 2010, 59 (10): 7285-7290
-
[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] Zhou W, Liu L J, Yuan M Y, et al. Comput. Mater. Sci., 2012, 54:109-114
-
[16]
[16] Hohenberg P, Kohn W. Phys. Rev., 1964, 136 (3B):B864-B871
-
[17]
[17] Haines J, Lé ger J M. Phys. Rev. B, 1997, 55 (17):11144-11154
-
[18]
[18] Gaudet J, Tavares A C, Trasatti S, et al. Chem. Mater., 2005, 17 (6):1570-1579
-
[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] Perdew J P, Burke K, Ernzerhof M. Phys. Rev. Lett., 1996, 77 (18):3865-3868
-
[21]
[21] Pack J D, Monkhorst H J, Freeman D L. Solid State Commum., 1979, 29 (10):723-725
-
[22]
[22] Monkhorst H J, Pack J D. Phys. Rev. B, 1976, 13 (12):5188-5192
-
[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] Klementová M, Rieder M, Weiss Z. J. GEO Sci., 2000, 45 (1-2):155-157
-
[25]
[25] Oviedo J, Gillan M. J. Surf. Sci., 2001, 490 (3):221-236
-
[26]
[26] Rantala T T, Rantala T S, Lantto V. Mater. Sci. Semicond. Process, 2000, 3 (1-2):103-107
-
[27]
[27] FANG Li-Min (房丽敏). Acta Phys. Sin. (Wuli Xuebao), 2011, 60 (5):056801
-
[28]
[28] Winkler B, Pickard C J. Phys. Rev. B, 2001, 63:214103
-
[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] 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] 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] Dolbec R, Saint R G, Trudeau M, et al. Thin Solid Films, 2002, 419 (1-2):230-236
-
[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] 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] Zhu Z G, Deka R C, Chutia A, et al. J. Phys. Chem. Solids, 2009, 70 (9):1248-1255
-
[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
-
[1]
-
-
-
[1]
Xin XIONG , Qian CHEN , Quan XIE . First principles study of the photoelectric properties and magnetism of La and Yb doped AlN. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1519-1527. doi: 10.11862/CJIC.20240064
-
[2]
Cheng PENG , Jianwei WEI , Yating CHEN , Nan HU , Hui ZENG . First principles investigation about interference effects of electronic and optical properties of inorganic and lead-free perovskite Cs3Bi2X9 (X=Cl, Br, I). Chinese Journal of Inorganic Chemistry, 2024, 40(3): 555-560. doi: 10.11862/CJIC.20230282
-
[3]
Zhenming Xu , Mingbo Zheng , Zhenhui Liu , Duo Chen , Qingsheng Liu . Experimental Design of Project-Driven Teaching in Computational Materials Science: First-Principles Calculations of the LiFePO4 Cathode Material for Lithium-Ion Batteries. University Chemistry, 2024, 39(4): 140-148. doi: 10.3866/PKU.DXHX202307022
-
[4]
Hao XU , Ruopeng LI , Peixia YANG , Anmin LIU , Jie BAI . Regulation mechanism of halogen axial coordination atoms on the oxygen reduction activity of Fe-N4 site: A density functional theory study. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 695-701. doi: 10.11862/CJIC.20240302
-
[5]
Shenhao QIU , Qingquan XIAO , Huazhu TANG , Quan XIE . First-principles study on electronic structure, optical and magnetic properties of rare earth elements X (X=Sc, Y, La, Ce, Eu) doped with two-dimensional GaSe. Chinese Journal of Inorganic Chemistry, 2024, 40(11): 2250-2258. doi: 10.11862/CJIC.20240104
-
[6]
Jia Zhou , Huaying Zhong . Experimental Design of Computational Materials Science Combined with Machine Learning. University Chemistry, 2025, 40(3): 171-177. doi: 10.12461/PKU.DXHX202406004
-
[7]
Jin CHANG . Supercapacitor performance and first-principles calculation study of Co-doping Ni(OH)2. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1697-1707. doi: 10.11862/CJIC.20240108
-
[8]
Yaping Li , Sai An , Aiqing Cao , Shilong Li , Ming Lei . The Application of Molecular Simulation Software in Structural Chemistry Education: First-Principles Calculation of NiFe Layered Double Hydroxide. University Chemistry, 2025, 40(3): 160-170. doi: 10.12461/PKU.DXHX202405185
-
[9]
Bowen Yang , Rui Wang , Benjian Xin , Lili Liu , Zhiqiang Niu . C-SnO2/MWCNTs Composite with Stable Conductive Network for Lithium-based Semi-Solid Flow Batteries. Acta Physico-Chimica Sinica, 2025, 41(2): 100015-. doi: 10.3866/PKU.WHXB202310024
-
[10]
Yuejiao An , Wenxuan Liu , Yanfeng Zhang , Jianjun Zhang , Zhansheng Lu . Revealing Photoinduced Charge Transfer Mechanism of SnO2/BiOBr S-Scheme Heterostructure for CO2 Photoreduction. Acta Physico-Chimica Sinica, 2024, 40(12): 2407021-. doi: 10.3866/PKU.WHXB202407021
-
[11]
Xingang Kong , Yabei Su , Cuijuan Xing , Weijie Cheng , Jianfeng Huang , Lifeng Zhang , Haibo Ouyang , Qi Feng . Facile synthesis of porous TiO2/SnO2 nanocomposite as lithium ion battery anode with enhanced cycling stability via nanoconfinement effect. Chinese Chemical Letters, 2024, 35(11): 109428-. doi: 10.1016/j.cclet.2023.109428
-
[12]
Huan LI , Shengyan WANG , Long Zhang , Yue CAO , Xiaohan YANG , Ziliang WANG , Wenjuan ZHU , Wenlei ZHU , Yang ZHOU . Growth mechanisms and application potentials of magic-size clusters of groups Ⅱ-Ⅵ semiconductors. Chinese Journal of Inorganic Chemistry, 2024, 40(8): 1425-1441. doi: 10.11862/CJIC.20240088
-
[13]
Jianjun Liu , Xue Yang , Chi Zhang , Xueyu Zhao , Zhiwei Zhang , Yongmei Chen , Qinghong Xu , Shao Jin . Preparation and Fluorescence Characterization of CdTe Semiconductor Quantum Dots. University Chemistry, 2024, 39(7): 307-315. doi: 10.3866/PKU.DXHX202311031
-
[14]
Yifen He , Chao Qu , Na Ren , Dawei Liang . Enhanced degradation of refractory organics in ORR-EO system with a blue TiO2 nanotube array modified Ti-based Ni-Sb co-doped SnO2 anode. Chinese Chemical Letters, 2024, 35(8): 109262-. doi: 10.1016/j.cclet.2023.109262
-
[15]
Qin Hu , Liuyun Chen , Xinling Xie , Zuzeng Qin , Hongbing Ji , Tongming Su . Ni掺杂构建电子桥及激活MoS2惰性基面增强光催化分解水产氢. Acta Physico-Chimica Sinica, 2024, 40(11): 2406024-. doi: 10.3866/PKU.WHXB202406024
-
[16]
Peng ZHOU , Xiao CAI , Qingxiang MA , Xu LIU . Effects of Cu doping on the structure and optical properties of Au11(dppf)4Cl2 nanocluster. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1254-1260. doi: 10.11862/CJIC.20240047
-
[17]
Jinfu Ma , Hui Lu , Jiandong Wu , Zhongli Zou . Teaching Design of Electrochemical Principles Course Based on “Cognitive Laws”: Kinetics of Electron Transfer Steps. University Chemistry, 2024, 39(3): 174-177. doi: 10.3866/PKU.DXHX202309052
-
[18]
Xin MA , Ya SUN , Na SUN , Qian KANG , Jiajia ZHANG , Ruitao ZHU , Xiaoli GAO . A Tb2 complex based on polydentate Schiff base: Crystal structure, fluorescence properties, and biological activity. Chinese Journal of Inorganic Chemistry, 2024, 40(7): 1347-1356. doi: 10.11862/CJIC.20230357
-
[19]
Yonghui ZHOU , Rujun HUANG , Dongchao YAO , Aiwei ZHANG , Yuhang SUN , Zhujun CHEN , Baisong ZHU , Youxuan ZHENG . Synthesis and photoelectric properties of fluorescence materials with electron donor-acceptor structures based on quinoxaline and pyridinopyrazine, carbazole, and diphenylamine derivatives. Chinese Journal of Inorganic Chemistry, 2024, 40(4): 701-712. doi: 10.11862/CJIC.20230373
-
[20]
Yongwei ZHANG , Chuang ZHU , Wenbin WU , Yongyong MA , Heng YANG . Efficient hydrogen evolution reaction activity induced by ZnSe@nitrogen doped porous carbon heterojunction. Chinese Journal of Inorganic Chemistry, 2025, 41(4): 650-660. doi: 10.11862/CJIC.20240386
-
[1]
Metrics
- PDF Downloads(0)
- Abstract views(317)
- HTML views(22)