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The electronic structure and the optical properties of Magnli phase titanium suboxide Ti8O15 are studied by using the plane-wave ultrasoft pesudopotential method based on the density functional theory. The band structure reveals that the energy band gap of Ti8O15 is reduced a lot compared with that of anatase TiO2, which is due to the fact that O 2p, Ti 3p and Ti 3d of Ti8O15 shift toward the left compared with those of TiO2, and a new electron energy level formed by the redundant electrons of Ti 3d and Ti 3p of Ti8O15 due to the lack of oxygen atom in lattice. The results from DOS analysis show that electron distribution near the Fermi level of Ti8O15 is different from that of anatase TiO2, contribution of O 2p to Fermi level decreases and that of Ti 3d increases. Compared with anatase TiO2 which only has high ultraviolet light absorption, Ti8O15 has high light absorptivity both in ultraviolet spectrum and visible spectrum, because its narrow forbidden band width results in the red shift toward visible-light region. The light absorptivity calculated results are consistent with those from UV-vis diffuse absorption test results of anatase TiO2 and Magnli phase titanium suboxides.
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Keywords:
- first principles /
- Magnli phase titanium suboxides Ti8O15 /
- electronic structure /
- optical properties
[1] Marezio M, Dernier P D 1971 Solids State Chem. 3 430
[2] Siracusano S, Baglio V, D’Urso C, Aric`o A S 2009 Electrochim. Acta 54 6292
[3] Mohammad A R D, Zhang G Q, Ostrovski O 2009 Metal. Mater. Trans. 40 B62
[4] Hayfield P C , Hill A 2000 Int. J. Restorat. Build. Monuments 6 647
[5] Han W Q, Wang X L 2010 Appl. Phys. Lett. 97 243104-1
[6] Walsh F C, Wills R G A 2010 Electrochim. Acta 55 6342
[7] Banakh O, Schmid P E, Sanjinés R, Lévy F 2002 Surf. Coat. Technol. 272 151
[8] Yao J K, Shao J D, He H B, Fan Z X 2007 Vacuum 81 1023
[9] Gusev A A, Avvakumov E G, Vinokurova O B 2003 Sci. Sinter. 35 141
[10] Wang Y, Qin Y, Li G C, Cui Z L, Zhang Z K 2005 Cryst. Growth 282 402
[11] Chen G, Bare S, Mallouk T 2002 Electrochem. Soc. 49 A1092
[12] Ioroi T, Senoh H, Yamazaki S, Siroma Z, Fujiwara N, Yasuda K 2008 J. Electrochem. Soc. 4 B321
[13] Magneli A, Anderson S, Collen B, Kuylenstierna U 1957 Acta Chem. Scand. 11 1641
[14] Hou Q Y, Zhang Y, Zhang T 2008 Acta Phys. Sin. 57 1862 (in Chinese) [侯清玉, 张跃, 张涛 2008 物理学报 57 1862]
[15] Hou Q Y, Zhang Y, Chen Y, Shang J X, Gu J H 2008 Acta Phys. Sin. 57 438 (in Chinese) [侯清玉, 张跃, 陈粤, 尚家香, 谷景华 2008 物理学报 57 438]
[16] Hou Q Y, Zhang Y, Zhang T 2008 Acta Phys. Sin. 57 3155 (in Chinese) [侯清玉, 张跃, 张涛 2008 物理学报 57 3155]
[17] Xu L, Tang C Q, Qian J 2009 Acta Phys. Sin. 59 2721 (in Chinese) [徐凌, 唐超群, 钱俊 2009 物理学报 59 2721]
[18] Liborio L, Harrison N 2008 Phys. Rev. B: Condens. Matter 77 104104
[19] Segal M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2127
[20] 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]
[21] Walsh F C, Wills R G A 2010 Electrochim. Acta 55 6342
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[1] Marezio M, Dernier P D 1971 Solids State Chem. 3 430
[2] Siracusano S, Baglio V, D’Urso C, Aric`o A S 2009 Electrochim. Acta 54 6292
[3] Mohammad A R D, Zhang G Q, Ostrovski O 2009 Metal. Mater. Trans. 40 B62
[4] Hayfield P C , Hill A 2000 Int. J. Restorat. Build. Monuments 6 647
[5] Han W Q, Wang X L 2010 Appl. Phys. Lett. 97 243104-1
[6] Walsh F C, Wills R G A 2010 Electrochim. Acta 55 6342
[7] Banakh O, Schmid P E, Sanjinés R, Lévy F 2002 Surf. Coat. Technol. 272 151
[8] Yao J K, Shao J D, He H B, Fan Z X 2007 Vacuum 81 1023
[9] Gusev A A, Avvakumov E G, Vinokurova O B 2003 Sci. Sinter. 35 141
[10] Wang Y, Qin Y, Li G C, Cui Z L, Zhang Z K 2005 Cryst. Growth 282 402
[11] Chen G, Bare S, Mallouk T 2002 Electrochem. Soc. 49 A1092
[12] Ioroi T, Senoh H, Yamazaki S, Siroma Z, Fujiwara N, Yasuda K 2008 J. Electrochem. Soc. 4 B321
[13] Magneli A, Anderson S, Collen B, Kuylenstierna U 1957 Acta Chem. Scand. 11 1641
[14] Hou Q Y, Zhang Y, Zhang T 2008 Acta Phys. Sin. 57 1862 (in Chinese) [侯清玉, 张跃, 张涛 2008 物理学报 57 1862]
[15] Hou Q Y, Zhang Y, Chen Y, Shang J X, Gu J H 2008 Acta Phys. Sin. 57 438 (in Chinese) [侯清玉, 张跃, 陈粤, 尚家香, 谷景华 2008 物理学报 57 438]
[16] Hou Q Y, Zhang Y, Zhang T 2008 Acta Phys. Sin. 57 3155 (in Chinese) [侯清玉, 张跃, 张涛 2008 物理学报 57 3155]
[17] Xu L, Tang C Q, Qian J 2009 Acta Phys. Sin. 59 2721 (in Chinese) [徐凌, 唐超群, 钱俊 2009 物理学报 59 2721]
[18] Liborio L, Harrison N 2008 Phys. Rev. B: Condens. Matter 77 104104
[19] Segal M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2127
[20] 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]
[21] Walsh F C, Wills R G A 2010 Electrochim. Acta 55 6342
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