采用基于密度泛函理论的平面波超软赝势方法和局域密度近似，研究Ru掺杂SnO 2形成的Sn 0.875 Ru 0.125 O 2复合氧化物电极的晶体结构和电子结构，比较掺杂前后体系的能带结构、电子态密度和载流子浓度。计算表明：Ru掺杂后SnO 2的晶胞体积缩小，复合氧化物电极的能带结构、电子态密度和载流子浓度均发生显著变化，导致材料的导电类型呈现近金属特性，揭示Ru掺杂后SnO 2导电性能显著增强的原因是导带底附近形成的杂质能级的贡献。
The lattice structure and the electronic properties of the composite oxide electrode, Sn 0.875 Ru 0.125 O 2 , formed by doping Ru into SnO2 were investigated with the ultra soft pseudo potential plane wave method and the local density approximation within density functional theory. The band structure, density of states and concentration of carrier of the Sn-based oxides before and after doping were compared. The results show that the cell volume of the system decreases and the band structure, density of states and concentration of carrier of the SnO2 all change significantly after Ru doping. All these changes lead to the similar metallic conductive mechanism of the Sn 0.875 Ru 0.125 O 2 . And then the physical essence of electronic structure changes leading to significant enhances of the conductive performance of the SnO2 doping Ru was revealed.
参考文献
| [1] | 王欣,唐电,周敬恩.添加SnO2组元对RuO2+SnO2+TiO2/Ti钛阳极组织形貌的影响[J].中国有色金属学报,2002(05):920-924. |
| [2] | WANG Xin;TANG Dian;ZHOU Jin-en .Microstructure,morphology and electrochemical property of RuO270SnO230mol% and RuO230SnO270mol% coatings[J].Journal of Alloys and Compounds,2007,430:60-66. |
| [3] | Xu Wu;Jyoti Tayal;Suddhasatwa Basu;Keith Scott .Nano-crystalline Ru_xSn_(1-x)O_2 powder catalysts for oxygen evolution reaction in proton exchange membrane water electrolysers[J].International journal of hydrogen energy,2011(22):14796-14804. |
| [4] | Chi-Chang Hu;Kuo-Hsin Chang;Chen-Ching Wang .Two-step hydrothermal synthesis of Ru-Sn oxide composites for electrochemical supercapacitors[J].Electrochimica Acta,2007(13):4411-4418. |
| [5] | Lee, JM;Han, SB;Lee, YW;Song, YJ;Kim, JY;Park, KW .RuO_2-SnO_2 nanocomposite electrodes for methanol electrooxidation[J].Journal of Alloys and Compounds: An Interdisciplinary Journal of Materials Science and Solid-state Chemistry and Physics,2010(1):57-62. |
| [6] | Stampfl C.;Van de Walle CG. .Density-functional calculations for III-V nitrides using the local-density approximation and the generalized gradient approximation[J].Physical Review.B.Condensed Matter,1999(8):5521-5535. |
| [7] | WU Nae-lih;KUO Shin-liang;LEE Ming-hsueh .Preparation and optimization of RuO 2-impregnated SnO 2 xerogel supercapacitor[J].Journal of Power Sources,2002,104:62-65. |
| [8] | NANNI L;POLIZZI S;BENEDETTI A;DE BATTISTI A .Morphology,microstructure,and electrocatalytic properties of RuO2-SnO2 thin films[J].Journal of the Electrochemical Society,1999,146:220-225. |
| [9] | ZHU Zhi-gang;RAMESH C D;ARUNABHIRAM C;RIADH S HIDEYUKI T MICHIHISA K NOZOMU H AKIRA E HIROMITSU T CARLOS A D C MOMOJI K AKIRA M .Enhanced gas-sensing behaviour of Ru-doped SnO 2 surface:A periodic density functional approach[J].Journal of Physics and Chemistry of Solids,2009,70:1248-1255. |
| [10] | Kate G.Godinho;Aron Walsh;Graeme W.Watson .Energetic and Electronic Structure Analysis of Intrinsic Defects in SnO2[J].The journal of physical chemistry, C. Nanomaterials and interfaces,2009(1):439-448. |
| [11] | Junqiu Zhu;Xin Wang;Zhonghua Yi .Stability of Solid-Solution Phase and the Nature of Phase Separation in Ru-Zr-O Ternary Oxide[J].The journal of physical chemistry, C. Nanomaterials and interfaces,2012(49):25832-25839. |
| [12] | WANG Xin;DENG Fen-yong;TANG Zhong-zhi;WU Bo TANG Dian LIN Wei .The nature of phase separation in a Ru-Sn-O ternary oxide electrocatalyst[J].Phys Chemistry Chemical Physics,2013,15(11):3977-3984. |
| [13] | TANG Dian;WEN Shi-xue;CHEN Shi-ren .Preparation of RuO_2-SnO_2 nanomaterial by sol-gel technique[J].Transactions of Nonferrous Metals Society of China,2000(3):337-339. |
| [14] | GRACIA L;BELTRAN A;ANDRES J .Characterization of the high-pressure structures and phase transformations in SnO 2:A density functional theory study[J].Journal of Physical Chemistry B,2007,111:6479-6485. |
| [15] | MURAKAMI Y;ITO M;KAJI H;TAKASU Y .Surface characterization of ruthenium-tin oxide electrodes[J].Applied Surface Science,1997,121:314-318. |
| [16] | 赵慧芳,曹全喜,李建涛.N,Ga共掺杂实现p型Zno的第一性原理研究[J].物理学报,2008(09):5828-5832. |
| [17] | Dolbec R.;El Khakani MA.;Serventi AM.;Trudeau M.;Saint-Jacques RG. .Microstructure and physical properties of nanostructured tin oxide thin films grown by means of pulsed laser deposition[J].Thin Solid Films: An International Journal on the Science and Technology of Thin and Thick Films,2002(1/2):230-236. |
| [18] | 逯瑶,王培吉,张昌文,冯现徉,蒋雷,张国莲.第一性原理研究Fe掺杂SnO_2材料的光电性质[J].物理学报,2011(11):211-218. |
| [19] | PERDEW J P;LEVY M .Physical content of the exact kohn-sham orbital energies:Band gaps and derivative discontinuities[J].Physical Review Letters,1983,51:1884-1887. |
| [20] | Nabi Z.;Kellou A.;Mecabih S.;Khalfi A.;Benosman N. .Opto-electronic properties of rutile SnO2 and orthorhombic SnS and SnSe compounds[J].Materials Science & Engineering, B. Solid-State Materials for Advanced Technology,2003(2):104-115. |
| [21] | Skala T;Veltruska K;Moroseac M;Matolinova I;Cirera A;Matolin V .Redox process of Pd-SnO2 system[J].Surface Science: A Journal Devoted to the Physics and Chemistry of Interfaces,2004(2):1217-1221. |
| [22] | Atashi B. Mukhopadhyay;Javier Fdez Sanz;Charles B. Musgrave .First-Principles Investigation of the Structure, Energetics, and Electronic Properties of Ru/HfO_2 Interfaces[J].The journal of physical chemistry, C. Nanomaterials and interfaces,2007(26):9203-9210. |
| [23] | 刘恩科;朱秉升;罗晋生.半导体物理学[M].北京:国防工业出版社,2008:212-213. |
| [24] | 郭玉忠,王剑华,黄瑞安,王贵青.掺杂SnO2透明导电薄膜电学及光学性能研究[J].无机材料学报,2002(01):131-138. |
| [25] | SVANE A;ANTONCIK E .Electronic structure of rutile SnO2,GeO2 and TeO2[J].Journal of Physics and Chemistry of Solids,1987,48:171-180. |
| [26] | A.J. Freeman;K.R. Poeppelmeier;T.O. Mason;R.P.H. Chang;T.J. Marks .Chemical and Thin-Film Strategies for New Transparent Conducting Oxides[J].MRS bulletin,2000(8):45-51. |
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