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By the full-potential linearized augmented plane wave method (FP-LAPW), we investigate the electronic structures and optical properties of Fe-doped SnO2 system, including the density of states (DOS), band structure, dielectric function and other optical spectra. The calculation indicates that the Fe doped materials are all direct transition semiconductors with half-metallic property. With the increase of Fe-doping concentration, the Fermi level goes into valence band gradually, and the band gap reduces with the coupling of Fe atoms increasing. Moreover, impurity can change the property of the bond formation to some extent, and make it have metallic bond characteristic. Furthermore, we find that the optical spectrum (such as absorption spectrum), extinction coefficient, etc are blue shifted, corresponding to the imaginary part of dielectric function. The peaks are related to the transition of electrons, which indicates internal relationship between the electronic structures and optical properties theoretically.
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Keywords:
- band structure /
- density of states /
- optical properties /
- dielectric function
[1] Wang P W, Shan X D, Zhang X Z, Yu D P 2008 Chin. Electr. Microsc. Soc. 27 261 (in Chinese)[王朋伟、单旭东、章新政、余大鹏 2008 电子显微学报 27 261]
[2] Zhang Z G 2008 Acta Phys. Sin. 57 5823 (in Chinese)[张志国 2008 57 5823]
[3] Du J, Ji Z G 2007 Acta Phys. Sin. 56 2388 (in Chinese)[杜 娟、季振国 2007 56 2388]
[4] Yu F, Wang P J, Zhang C W 2011 Acta Phys. Sin. 60 023101[于 峰、王培吉、张昌文 2010 60 023101]
[5] Yu F, Wang P J, Zhang C W 2010 Acta Phys. Sin. 59 7285[于 峰、王培吉、张昌文 2010 59 7285]
[6] Barbarat Ph, Matar S F, Blevennec G L 1997 Mater. Chem. 7 2547
[7] Jochan J, Varghese M, Abraham K E 2007 Chin. J. Phy. 45 84
[8] Shanthi E, Banerjee A, Dutta V, Chopra K L 1982 J. Appl. Phys. 53 1615
[9] Kaplan L, Ben Shalom A, Boxman R L, Goldsmith S, Rosenberg U, Nathan M 1994 Thin Solid Films 253 1
[10] Zhang Y 2005 MS Thesis (Wuhan: Huazhong University of Science and Technology) (in Chinese)[张勇2005 硕士学位论文 (武汉:华中科技大学)]
[11] Wimmer E, Krakauer H, Weinert M, Freeman A J 1980 Phys. Rev. B 24 864
[12] Chen S H, Fu C, Fu Y W 2006 Comp. and Appl. Chem. 23 983 (in Chinese)[陈书鸿、付 川、傅杨武 2006 计算机与应用化学 23 983]
[13] Zhang Y, Tang C Q, Dai J 2005 Acta Phy. Sin. 54 323 (in Chinese)[张 勇、唐超群、戴 君 2005 54 323]
[14] Debernardi A, Fanciulli M 2007 Physica B 401 451
[15] Zuo C Y,Wen J,Bai Y L 2010 Chin. Phys. B 19 047101
[16] Zhang F Y, You J Q, Zeng Z, Zhong G H 2007 Chin. Phys. 16 3815
[17] Shi S L, Liu Y G, Zhang J Y, Wang T H 2009 Chin. Phys. B 18 4564
[18] Yu F, Wang P J, Zhang C W 2009 J. Jinan University (Sci. and Tech.) 23 414 (in Chinese)[于 峰、王培吉、张昌文 2009 济南大学学报 23 414]
[19] Hazen R M, Finger L W 1981 J. Phys. Chem. Solid 42 143
[20] Bolzan A A, Fong C, Kennedy B J, Howard C J 1997 Acta Cryst B 53 373
[21] Qin G Q, Li D C, Feng Z J, Liu S M 2009 Thin Solid Films 517 3345
[22] Yu L, Zheng G, He K H, Zeng Z L, Chen Q L, Wang Q B 2010 Acta Phys. Chim. Sin. 26 763(in Chinese)[喻 力、郑 广、何开华、曾中良、陈琦丽、王清波 2010 物理化学学报 26 763]
[23] Li W, Zhang Y F, Li Y, Chen Y, Li J J 2006 Acta Phys. Chim. Sin. 22 76(in Chinese)[林 伟、章永凡、李 奕、陈 勇、李俊篯 2006 物理化学学报 22 76]
[24] Du Y P, Chen J C, Feng J 2009 Acta Phys. Chim. Sin. 25 278(in Chinese)[杜晔平、陈敬超、冯 晶 2009 物理化学学报 25 278]
[25] Tang X, Lv H F, Ma C Y, Zhao J H, Zhang Q Y 2008 Acta Phys. Sin. 57 1067 (in Chinese)[唐 鑫、吕海峰、马春雨、赵纪军、张庆瑜 2008 57 1067]
[26] Wei S H, Zunger A 1988 Phys. Rev. B 37 8958
[27] Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong C J 2008 Acta Phys. Sin. 57 6520 (in Chinese)[段满益、徐 明、周海平、陈青云、胡志刚、董成军 2008 57 6520]
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[1] Wang P W, Shan X D, Zhang X Z, Yu D P 2008 Chin. Electr. Microsc. Soc. 27 261 (in Chinese)[王朋伟、单旭东、章新政、余大鹏 2008 电子显微学报 27 261]
[2] Zhang Z G 2008 Acta Phys. Sin. 57 5823 (in Chinese)[张志国 2008 57 5823]
[3] Du J, Ji Z G 2007 Acta Phys. Sin. 56 2388 (in Chinese)[杜 娟、季振国 2007 56 2388]
[4] Yu F, Wang P J, Zhang C W 2011 Acta Phys. Sin. 60 023101[于 峰、王培吉、张昌文 2010 60 023101]
[5] Yu F, Wang P J, Zhang C W 2010 Acta Phys. Sin. 59 7285[于 峰、王培吉、张昌文 2010 59 7285]
[6] Barbarat Ph, Matar S F, Blevennec G L 1997 Mater. Chem. 7 2547
[7] Jochan J, Varghese M, Abraham K E 2007 Chin. J. Phy. 45 84
[8] Shanthi E, Banerjee A, Dutta V, Chopra K L 1982 J. Appl. Phys. 53 1615
[9] Kaplan L, Ben Shalom A, Boxman R L, Goldsmith S, Rosenberg U, Nathan M 1994 Thin Solid Films 253 1
[10] Zhang Y 2005 MS Thesis (Wuhan: Huazhong University of Science and Technology) (in Chinese)[张勇2005 硕士学位论文 (武汉:华中科技大学)]
[11] Wimmer E, Krakauer H, Weinert M, Freeman A J 1980 Phys. Rev. B 24 864
[12] Chen S H, Fu C, Fu Y W 2006 Comp. and Appl. Chem. 23 983 (in Chinese)[陈书鸿、付 川、傅杨武 2006 计算机与应用化学 23 983]
[13] Zhang Y, Tang C Q, Dai J 2005 Acta Phy. Sin. 54 323 (in Chinese)[张 勇、唐超群、戴 君 2005 54 323]
[14] Debernardi A, Fanciulli M 2007 Physica B 401 451
[15] Zuo C Y,Wen J,Bai Y L 2010 Chin. Phys. B 19 047101
[16] Zhang F Y, You J Q, Zeng Z, Zhong G H 2007 Chin. Phys. 16 3815
[17] Shi S L, Liu Y G, Zhang J Y, Wang T H 2009 Chin. Phys. B 18 4564
[18] Yu F, Wang P J, Zhang C W 2009 J. Jinan University (Sci. and Tech.) 23 414 (in Chinese)[于 峰、王培吉、张昌文 2009 济南大学学报 23 414]
[19] Hazen R M, Finger L W 1981 J. Phys. Chem. Solid 42 143
[20] Bolzan A A, Fong C, Kennedy B J, Howard C J 1997 Acta Cryst B 53 373
[21] Qin G Q, Li D C, Feng Z J, Liu S M 2009 Thin Solid Films 517 3345
[22] Yu L, Zheng G, He K H, Zeng Z L, Chen Q L, Wang Q B 2010 Acta Phys. Chim. Sin. 26 763(in Chinese)[喻 力、郑 广、何开华、曾中良、陈琦丽、王清波 2010 物理化学学报 26 763]
[23] Li W, Zhang Y F, Li Y, Chen Y, Li J J 2006 Acta Phys. Chim. Sin. 22 76(in Chinese)[林 伟、章永凡、李 奕、陈 勇、李俊篯 2006 物理化学学报 22 76]
[24] Du Y P, Chen J C, Feng J 2009 Acta Phys. Chim. Sin. 25 278(in Chinese)[杜晔平、陈敬超、冯 晶 2009 物理化学学报 25 278]
[25] Tang X, Lv H F, Ma C Y, Zhao J H, Zhang Q Y 2008 Acta Phys. Sin. 57 1067 (in Chinese)[唐 鑫、吕海峰、马春雨、赵纪军、张庆瑜 2008 57 1067]
[26] Wei S H, Zunger A 1988 Phys. Rev. B 37 8958
[27] Duan M Y, Xu M, Zhou H P, Chen Q Y, Hu Z G, Dong C J 2008 Acta Phys. Sin. 57 6520 (in Chinese)[段满益、徐 明、周海平、陈青云、胡志刚、董成军 2008 57 6520]
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