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Bandgap narrowing in the layered oxysulfide semiconductor Ba3Fe2O5Cu2S2: Role of FeO2 layer |
| Han Zhang(张韩)1, Shifeng Jin(金士锋)1, Liwei Guo(郭丽伟)1, Shijie Shen(申士杰)1, Zhiping Lin(林志萍)1, Xiaolong Chen(陈小龙)1,2 |
1. Research and Development Center for Functional Crystals, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
2. Collaborative Innovation Center of Quantum Matter, Beijing, China Research & Development Center for Functional Crystals, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China |
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Abstract A new layered Cu-based oxychalcogenide Ba3Fe2O5Cu2S2 has been synthesized and its magnetic and electronic properties were revealed. Ba3Fe2O5Cu2S2 is built up by alternatively stacking [Cu2S2]2- layers and iron perovskite oxide [(FeO2)(BaO)(FeO2)]2- layers along the c axis that are separated by barium ions with Fe3+ fivefold coordinated by a square-pyramidal arrangement of oxygen. From the bond valence arguments, we inferred that in layered CuCh-based (Ch = S, Se, Te) compounds the +3 cation in perovskite oxide sheet prefers a square pyramidal site, while the lower valence cation prefers the square planar sites. The studies on susceptibility, transport, and optical reflectivity indicate that Ba3Fe2O5Cu2S2 is an antiferromagnetic semiconductor with a Néel temperature of 121 K and an optical bandgap of 1.03 eV. The measurement of heat capacity from 10 K to room temperature shows no anomaly at 121 K. The Debye temperature is determined to be 113 K. Theoretical calculations indicate that the conduction band minimum is predominantly contributed by O 2p and 3d states of Fe ions that antiferromagnetically arranged in FeO2 layers. The Fe 3d states are located at lower energy and result in a narrow bandgap in comparison with that of the isostructural Sr3Sc2O5Cu2S2.
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Received: 19 October 2015
Revised: 01 December 2015
Accepted manuscript online:
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PACS:
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61.05.cp
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(X-ray diffraction)
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71.15.Mb
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(Density functional theory, local density approximation, gradient and other corrections)
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71.20.Nr
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(Semiconductor compounds)
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72.80.Ga
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(Transition-metal compounds)
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| Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 51472266, 51202286, and 91422303), the Strategic Priority Research Program (B) of the Chinese Academy of Sciences (Grant No. XDB07020100) and the ICDD. |
Corresponding Authors:
Shifeng Jin
E-mail: shifengjin@iphy.ac.cn
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Cite this article:
Han Zhang(张韩), Shifeng Jin(金士锋), Liwei Guo(郭丽伟), Shijie Shen(申士杰), Zhiping Lin(林志萍), Xiaolong Chen(陈小龙) Bandgap narrowing in the layered oxysulfide semiconductor Ba3Fe2O5Cu2S2: Role of FeO2 layer 2016 Chin. Phys. B 25 026101
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| [1] |
Ueda K, Inoue S, Hirose S, Kawazoe H and Hosono H 2000 Appl. Phys. Lett. 77 2701
|
| [2] |
Ueda K, Hirose S, Kawazoe H and Hosono H 2001 Chem. Mater. 13 1880
|
| [3] |
Liu M L, Wu L B, Huang F Q, Chen L D and Chen I W 2007 J. Appl. Phys. 102 116108
|
| [4] |
Liu M L, Wu L B, Huang F Q, Chen L D and Ibers J A 2007 J. Solid State Chem. 180 62
|
| [5] |
Zhao L D, Berardan D, Pei Y L, Byl C, Pinsard-Gaudart L and Dragoe N 2010 Appl. Phys. Lett. 97 092118
|
| [6] |
Li J, Sui J, Pei Y, Barreteau C, Berardan D, Dragoe N, Cai W, He J and Zhao L D 2012 Energ. Environ. Sci. 5 8543
|
| [7] |
Hiramatsu H, Yanagi H, Kamiya T, Ueda K, Hirano M and Hosono H 2008 Chem. Mater. 20 326
|
| [8] |
Jia Y, Yang J, Zhao D, Han H and Li C 2014 J. Energ. Chem. 23 420
|
| [9] |
Jin S F, Chen X L, Guo J G, Lei M, Lin J J, Xi J G, Wang W J and Wang W Y 2012 Inorg. Chem. 51 10185
|
| [10] |
Ueda K, Takafuji K, Yanagi H, Kamiya T, Hosono H, Hiramatsu H and Hirano M 2007 J. Appl. Phys. 102 113714
|
| [11] |
Clarke S J, Adamson P, Herkelrath S J C, Rutt O J, Parker D R, Pitcher M J and Smura C F 2008 Inorg. Chem. 47 8473
|
| [12] |
Rodríguez-Carvajal 1990 Satellite Meeting on Powder Diffraction of the XV Congress of the IUCr, Toulouse, France, 1990
|
| [13] |
Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M J, Refson K and Payne M C 2005 Z. Kristallogr. 220 567
|
| [14] |
Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
|
| [15] |
Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
|
| [16] |
Vladimir I A, Aryasetiawan F and Lichtenstein A I 1997 J. Phys.: Condens. Matter 9 767
|
| [17] |
Kutepov A, Haule K, Savrasov S Y and Kotliar G 2010 Phys. Rev. B 82 045105
|
| [18] |
Zhu W J and Hor P H 1997 J. Solid State Chem. 134 128
|
| [19] |
Charkin D O, Sadakov A V, Omel'yanovskii O E and Kazakov S M 2010 Mater. Res. Bull. 45 2012
|
| [20] |
Zhu W J and Hor P H 2000 J. Solid State Chem. 153 26
|
| [21] |
Zhu W J and Hor P H 1997 Inorg. Chem. 36 3576
|
| [22] |
Zhu W J, Hor P H, Jacobson A J, Crisci G, Albright T A, Wang S H and Vogt T 1997 J. Am. Chem. Soc. 119 12398
|
| [23] |
Otzschi K, Ogino H, Shimoyama J I and Kishio K 1999 J. Low. Temp. Phys. 117 729
|
| [24] |
Zhu W J and Hor P H 1997 J. Solid State Chem. 130 319
|
| [25] |
Gál Z A, Rutt O J, Smura C F, Overton T P, Barrier N, Clarke S J and Hadermann J 2006 J. Am. Chem. Soc. 128 8530
|
| [26] |
David W I F, Harrison W T A, Gunn J M F, Moze O, Soper A K, Day P, Jorgensen J D, Hinks D G, Beno M A, Soderholm L, Capone Ii D W, Schuller I K, Segre C U, Zhang K and Grace J D 1987 Nature 327 310
|
| [27] |
Pan Y W, Zhu P W and Wang X 2015 Chin. Phys. B 24 017503
|
| [28] |
Zhou T T, Wang Y M, Jin S F, Li D D, Lai X F, Ying T P, Zhang H, Shen S J, Wang W J and Chen X L 2014 Inorg. Chem. 53 4154
|
| [29] |
Granado E, Martinho H, Sercheli M S, Pagliuso P G, Jackson D D, Torelli M, Lynn J W, Rettori C, Fisk Z and Oseroff S B 2002 Phys. Rev. Lett. 89 107204
|
| [30] |
Nath R, Garlea V O, Goldman A I and Johnston D C 2010 Phys. Rev. B 81 224513
|
| [31] |
Kim G, Cheon M, Park I, Ahmad D and Kim Y 2011 arXiv: 1105.5868
|
| [32] |
Tan S G, Shao D F, Lu W J, Yuan B, Liu Y, Yang J, Song W H, Lei H and Sun Y P 2014 Phys. Rev. B 90 085144
|
| [33] |
Ueda K, Hosono H and Hamada N 2005 J. Appl. Phys. 98 043506
|
| [34] |
Cario L, Lafond A, Morvan T, Kabbour H, André G and Palvadeau P 2005 Solid State Sci. 7 936
|
| [35] |
Scanlon D O, Walsh A, Morgan B J, Watson G W, Payne D J and Egdell R G 2009 Phys. Rev. B 79 035101
|
| [36] |
Scanlon D O and Watson G W 2009 Chem. Mater. 21 5435
|
| [37] |
Ueda K, Hiramatsu H, Hirano M, Kamiya T and Hosono H 2006 Thin Solid Films 496 8
|
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