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采用基于密度泛函理论的第一性原理计算了锐钛矿相和金红石相TiO2:Nb的晶体结构、电子结构和光学性质. 结果表明, 在相等的摩尔掺杂浓度下(6.25%), 锐钛矿相TiO2:Nb的导带底电子有效质量小于金红石相TiO2:Nb, 且前者室温载流子浓度是后者的两倍左右, 即具有更大的施主杂质电离率, 从而解释了锐钛矿相TiO2:Nb比金红石相TiO2:Nb具有更优异电学性能的实验现象. 光学计算也表明锐钛矿相在可见光区有更大的透过率, 从而在理论上解释了锐钛矿相TiO2:Nb比金红石相TiO2:Nb更适于做透明导电材料的原因. 计算结果与实验数据能较好符合.First-principles calculations based on the density functional theory are used to study the crystal structure, electronic and optical properties of Nb doped anatase and rutile TiO2. The calculated results reveal that anatase TiO2:Nb has a smaller effective mass and carriers nearly twice lager than those of rutile TiO2:Nb under the same doping concentration. And anatase TiO2:Nb also exhibits a greater room-temperature ionization of donors. Besides, the calculated optical properties indicate that anatase TiO2:Nb has a more excellent transparency than rutile TiO2:Nb. All the results suggest that anatase TiO2:Nb is more applicable to transparent conductive oxides. The calculated results consist well with the available experimental results.
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Keywords:
- TiO2:Nb /
- first-principles /
- electronic structure /
- optical properties
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[5] Furubayashi Y, Hitosugi T, Hasegawa T 2006 Appl. Phys. Lett. 88 226103
[6] Zhang S X, Kundaliya D C, YuW, Dhar S, Young S Y, Salamanca- Riba L G, Ogale S B, Vispute R D, Venkatesan T 2007 J. Appl. Phys. 102 013701
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[12] Liu X D, Jiang E Y, Li Z Q, Song Q G 2008 Appl. Phys. Lett. 92 252104
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[18] Perdew J P, Levy M 1983 Phys. Rev. Lett. 51 1884
[19] Zuo C Y, Wen J, Bai Y L 2010 Chin. Phys. B 19 047101
[20] Wu Y X, Hu Z X, Gu S L, Qu L C, Li T, Zhang H 2011 Acta Phys. Sin. 60 017101 (in Chinese) [吴玉喜, 胡智向, 顾书林, 渠立成, 李腾, 张昊 2011 物理学报 60 017101]
[21] Emeline A V, Furubayashi Y, Zhang X T, Jin M, Murakami T, Fujishima A 2005 J. Phys. Chem. B 109 24441
[22] Kurita D, Ohta S, Sugiura K, Ohta H, Koumoto K 2006 J. Appl. Phys. 100 096105
[23] Liu S Q, Sun J, Fu T S, Gao Y F 2006 J. Daqing Petrol. Instit. 30 136 (in Chinese) [刘世清, 孙鉴, 付天舒, 高宇飞 2006 大庆石油学院学报 30 136]
[24] Gillispie M A, Hest M F A M V, Dabney M S, Perkins J D, Ginley D S 2007 J. Appl. Phys. 101 033125
[25] Furubayashi Y, Hitosugi T, Yamamoto Y, Hirose Y, Kinoda G, Inaba K, Shimada T, Hasegawa T 2006 Thin Solid Films 496 157
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[1] Ginley D S, Bright C 2000 MRS Bull. 25 15
[2] Hoel C A, Mason T O, Caillard J F, Poeppelmeier K R 2010 Chem. Mater. 22 3569
[3] Furubayashi Y, Hitosugi T, Yamamoto Y, Inaba K, Kinoda G, Hirose Y, Shimada T, Hasegawa T 2005 Appl. Phys. Lett. 86 252101
[4] Wan Q, Wang T H 2006 Appl. Phys. Lett. 88 226102
[5] Furubayashi Y, Hitosugi T, Hasegawa T 2006 Appl. Phys. Lett. 88 226103
[6] Zhang S X, Kundaliya D C, YuW, Dhar S, Young S Y, Salamanca- Riba L G, Ogale S B, Vispute R D, Venkatesan T 2007 J. Appl. Phys. 102 013701
[7] Zhao Z Y, Liu Q J, Zhang J, Zhu Z Q 2007 Acta Phys. Sin. 56 6592 (in Chinese) [赵宗彦, 柳清菊, 张瑾, 朱忠其 2007 物理学报 56 6592]
[8] Zhao Z Y, Liu Q J, Zhu Z Q, Zhang J 2008 Acta Phys. Sin. 57 3760 (in Chinese) [赵宗彦, 柳清菊, 朱忠其, 张瑾 2008 物理学报 57 3760]
[9] Zhang X J, Gao P, Liu Q J 2010 Acta Phys. Sin. 59 4930 (in Chinese) [张学军, 高攀, 柳清菊 2010 物理学报 59 4930]
[10] Hou Y Q, Zhang Y, Chen Y, Shang J X, Gu J H 2008 Acta Phys. Sin. 57 0438 (in Chinese) [侯玉清, 张跃, 陈粤, 尚家香, 谷景华 2008 物理学报 57 0438]
[11] Casarin M, Maccato C, Vittadini A 1999 Phys. Chem. Chem. Phys. 1 3793
[12] Liu X D, Jiang E Y, Li Z Q, Song Q G 2008 Appl. Phys. Lett. 92 252104
[13] Sato Y, Akizuki H, Kamiyama T, Shigesato Y 2008 Thin Solid Films 516 5758
[14] Segall M D, Lindan J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[15] Xu T H, Song C L, Liu Y, Hang G R 2006 J. Zhejiang Univ. Sci. B 7 299
[16] Koch W, Holthausen M C 2001 A Chemist’ Guide for Density Functional Theory (2nd Ed.) (Weinheim:Wiley-VCH) p90
[17] Gojkovi′c S L, Babi′c B M, Radmilovi′c V R, Krstaji′c N V 2010 J. Electroanal. Chem. 639 161
[18] Perdew J P, Levy M 1983 Phys. Rev. Lett. 51 1884
[19] Zuo C Y, Wen J, Bai Y L 2010 Chin. Phys. B 19 047101
[20] Wu Y X, Hu Z X, Gu S L, Qu L C, Li T, Zhang H 2011 Acta Phys. Sin. 60 017101 (in Chinese) [吴玉喜, 胡智向, 顾书林, 渠立成, 李腾, 张昊 2011 物理学报 60 017101]
[21] Emeline A V, Furubayashi Y, Zhang X T, Jin M, Murakami T, Fujishima A 2005 J. Phys. Chem. B 109 24441
[22] Kurita D, Ohta S, Sugiura K, Ohta H, Koumoto K 2006 J. Appl. Phys. 100 096105
[23] Liu S Q, Sun J, Fu T S, Gao Y F 2006 J. Daqing Petrol. Instit. 30 136 (in Chinese) [刘世清, 孙鉴, 付天舒, 高宇飞 2006 大庆石油学院学报 30 136]
[24] Gillispie M A, Hest M F A M V, Dabney M S, Perkins J D, Ginley D S 2007 J. Appl. Phys. 101 033125
[25] Furubayashi Y, Hitosugi T, Yamamoto Y, Hirose Y, Kinoda G, Inaba K, Shimada T, Hasegawa T 2006 Thin Solid Films 496 157
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