Electronic and optical properties of Au-doped Cu2O：A first principles investigation

doi:10.1088/1674-1056/23/5/057104

中国物理B ›› 2014, Vol. 23 ›› Issue (5): 57104-057104.doi: 10.1088/1674-1056/23/5/057104

• CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES • 上一篇下一篇

Electronic and optical properties of Au-doped Cu₂O：A first principles investigation

姜中钱^{a b c}, 姚钢^{b c}, 安辛友^b, 符亚军^b, 曹林洪^{b c}, 吴卫东^{a b c}, 王雪敏^b

a College of Science, Southwest University of Science and Technology, Mianyang 621010, China;
b Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion, China Academy of Engineering Physics (CAEP), Mianyang 621900, China;
c Joint Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology and Research Center of Laser Fusion, China Academy of Engineering Physics (CAEP), Mianyang 621010, China

收稿日期:2013-09-19 修回日期:2013-12-24 出版日期:2014-05-15 发布日期:2014-05-15

Electronic and optical properties of Au-doped Cu₂O：A first principles investigation

Jiang Zhong-Qian (姜中钱)^{a b c}, Yao Gang (姚钢)^{b c}, An Xin-You (安辛友)^b, Fu Ya-Jun (符亚军)^b, Cao Lin-Hong (曹林洪)^{b c}, Wu Wei-Dong (吴卫东)^{a b c}, Wang Xue-Min (王雪敏)^b

a College of Science, Southwest University of Science and Technology, Mianyang 621010, China;
b Science and Technology on Plasma Physics Laboratory, Research Center of Laser Fusion, China Academy of Engineering Physics (CAEP), Mianyang 621900, China;
c Joint Laboratory for Extreme Conditions Matter Properties, Southwest University of Science and Technology and Research Center of Laser Fusion, China Academy of Engineering Physics (CAEP), Mianyang 621010, China

Received:2013-09-19 Revised:2013-12-24 Online:2014-05-15 Published:2014-05-15
Contact: Cao Lin-Hong, Wang Xue-Min E-mail:hyclh@yeah.net;wangxuemin75@sohu.com
About author:2014-3-26

摘要/Abstract

摘要： The Cu₂O and Au-doped Cu₂O films are prepared on MgO (001) substrates by pulsed laser deposition. The X-ray photoelectron spectroscopy proves that the films are of Au-doped Cu₂O. The optical absorption edge decreases by 1.6% after Au doping. The electronic and optical properties of pure and Au-doped cuprite Cu₂O films are investigated by the first principles. The calculated results indicate that Cu₂O is a direct band-gap semiconductor. The scissors operation of 1.64 eV has been carried out. After correcting, the band gaps for pure and Au doped Cu₂O are about 2.17 eV and 2.02 eV, respectively, decreasing by 6.9%. All of the optical spectra are closely related to the dielectric function. The optical spectrum red shift corresponding to the decreasing of band gap, and the additional absorption are observed in the visible region for Au doped Cu₂O film. The experimental results are generally in agreement with the calculated results. These results indicate that Au doping could become one of the important factors influencing the photovoltaic activity of Cu₂O film.

关键词: Cu₂O, electronic structure, optical properties, first-principles

Abstract: The Cu₂O and Au-doped Cu₂O films are prepared on MgO (001) substrates by pulsed laser deposition. The X-ray photoelectron spectroscopy proves that the films are of Au-doped Cu₂O. The optical absorption edge decreases by 1.6% after Au doping. The electronic and optical properties of pure and Au-doped cuprite Cu₂O films are investigated by the first principles. The calculated results indicate that Cu₂O is a direct band-gap semiconductor. The scissors operation of 1.64 eV has been carried out. After correcting, the band gaps for pure and Au doped Cu₂O are about 2.17 eV and 2.02 eV, respectively, decreasing by 6.9%. All of the optical spectra are closely related to the dielectric function. The optical spectrum red shift corresponding to the decreasing of band gap, and the additional absorption are observed in the visible region for Au doped Cu₂O film. The experimental results are generally in agreement with the calculated results. These results indicate that Au doping could become one of the important factors influencing the photovoltaic activity of Cu₂O film.

Key words: Cu₂O, electronic structure, optical properties, first-principles

中图分类号: (Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.))

71.15.Ap

71.20.-b (Electron density of states and band structure of crystalline solids) 71.22.+i (Electronic structure of liquid metals and semiconductors and their Alloys) 78.66.-w (Optical properties of specific thin films)

姜中钱, 姚钢, 安辛友, 符亚军, 曹林洪, 吴卫东, 王雪敏. Electronic and optical properties of Au-doped Cu₂O：A first principles investigation[J]. 中国物理B, 2014, 23(5): 57104-057104.

Jiang Zhong-Qian (姜中钱), Yao Gang (姚钢), An Xin-You (安辛友), Fu Ya-Jun (符亚军), Cao Lin-Hong (曹林洪), Wu Wei-Dong (吴卫东), Wang Xue-Min (王雪敏). Electronic and optical properties of Au-doped Cu₂O：A first principles investigation[J]. Chin. Phys. B, 2014, 23(5): 57104-057104.

参考文献 51

[1]	Rakhshani A E 1986 Solid State Electronics 29 7
[2]	Ghisjen J, Tjeng L H, Elp J, Eskes H, Westerink J, Sawatzky G A and Czyzyk M T 1988 Phys. Rev. B 38 11322
[3]	Matsuzaki K, Ishizuka S, Yanagita M, Nawa Y, Goutam K P and Sakurai T 2006 Solar Energy 80 715
[4]	Olsen L C, Addis F W and Miller W 1982 Solar Cells 7 247
[5]	Mittiga A, Salza E and Sarto F 2006 Appl. Phys. Lett. 88 163502
[6]	Mizuno K, Izaki M, Murase K, Shinagawa T, Chigane M, Inaba M, Tasaka A and Awakura Y 2005 J. Electr. Chem. Soc. 152 C179
[7]	Ivill M, Overberg M E, Abernathy C R and Norton D P 2003 Solid-State Electronics 47 2215
[8]	Kikuchi N and Tonooka K 2005 Thin Solid Films 486 33
[9]	Nakano Y, Saeki S and Morikawa T 2009 Appl. Phys. Lett. 94 022111
[10]	Pu C Y, Li H J and Tang X 2012 Acta Phys. Sin. 61 047104 (in Chinese)
[11]	Martinez-Ruiz A, Moreno M G and Takeuchi N 2003 Solid State Science 5 291
[12]	Bamwenda G R, Tsubota S, Nakamura T and Haruta M J 1995 J. Photochem. Photobio. A: Chem. 89 177
[13]	Khan M M and Cho M H 2012 Bull. Korean Chem. Soc. 33 1753
[14]	Subramanian V, Wolf E E and Kamat P V 2003 Langmuir 19 469
[15]	Zang L, Macyk W, Lang C, Maier W F, Antonius C, Meissner D and Kisch H 2000 Chem. Eu. J. 6 379
[16]	Fu Y J, Lei H W, Wang X M, Yan D W, Cao L H, Yao G, Shen C L, Peng L P, Zhao Y, Wang Y Y and Wu W D 2013 Appl. Sur. Sci. 273 19
[17]	Okoye C M I 2003 J. Phys: Condens. Matter 15 5945
[18]	Kirfel A and Eichhorn K D 1990 Acta Crystal. A 46 271
[19]	Segall M D, Lindan P J D, Probert M J, Pickard C J, Hasnip P J, Clark S J and Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[20]	Liu L, Wei J J, An X Y, Wang X M, Liu H N and Wu W D 2011 Chin. Phys. B 20 106201
[21]	Ren D H and Cheng X L 2012 Chin. Phys. B 21 127103
[22]	Perdew J P and Zunger A 1981 Phys. Rev. B 23 5048
[23]	Vanderbilt D 1990 Phys. Rev. B 41 7892
[24]	Monkhorst H J and Pack J D 1976 Phys. Rev. B 13 5188
[25]	Bouhemadou A, Djabi F and Khenata R 2008 Phys. Lett. A 372 4527
[26]	Restori R and Schwarzenbach D 1986 Acta Crystallogr. 42 201
[27]	Mazharul M I, Boubakar D, Vincent M and Philippe M 2009 J. Mol. Struc.: THEOCHEM 903 41
[28]	Li C, Wang F, Li S F and Jia Y 2010 Phys. Lett. A 374 2994
[29]	Soon A, Todorova M, Delley B and Stampfl C 2007 Phys. Rev. B 75 125420
[30]	Soon A, Söhnel T and Idriss H 2005 Surf. Sci. 579 131
[31]	Ruiz E, Alvarez S, Alemang P and Evarestov R A 1997 Phys. Rev. B 56 7189
[32]	Masaya I and Song Y 2011 Jpn J. Appl. Phys. 50 051002
[33]	Wong L M, Chiam S Y, Huang J Q, Wang S J, Pan J S and Chim W K 2010 J. Appl. Phys. 108 033702
[34]	Soon A, Cui X Y, Delley B, Wei S H and Stampfl C 2009 Phys. Rev. B 79 035205
[35]	Raebiger H, Lany S and Zunger A 2007 Phys. Rev. B 76 045209
[36]	Nolan M and Elliott S D 2006 Phys. Chem. Chem. Phys. 8 5350
[37]	Zhang X D, Guo M L, Liu C L, Li W X and Hong X F 2008 Appl. Phys. Lett. 93 012103
[38]	Lin Z, Orlov A, Lambert R M and Payne M C 2005 J. Phys. Chem. B 109 20948
[39]	Yang K, Dai Y and Huang B 2007 J. Phys. Chem. C 111 12086
[40]	Zhang X D, Guo M L, Li W X and Liu C L 2008 J. Appl. Phys. 103 063721
[41]	Ghisjen J, Tjeng L H, Elp J, Eskes H, Westerink J, Sawatsky G A and Czyzyk M T 1988 Phys. Rev. B 38 11322
[42]	Ghijsen J, Tjeng L H, Eskes H, Sawatsky G A and Johnson R L 1990 Phys. Rev. B 42 2268
[43]	Mulliken R S 1955 J. Chem. Phys. 23 1833
[44]	Segall M D, Pickard C J, Shah R and Payne M C 1996 Mol. Phys. 89 571
[45]	Segall M D, Shah R, Pickard C J and Payne M C 1996 Phys. Rev. B 54 16317
[46]	Ambrosch D C and Sofo J O 2006 Comput. Phys. Commun. 175 1
[47]	Yao G, Chen Y, An X Y, Jiang Z Q, Cao L H, Wu W D and Zhao Y 2013 Chin. Phys. Lett. 30 067101
[48]	Fox M 2001 Optical Properties of Solids (New York: Oxford University Press)
[49]	Yang Z J, Guo Y D, Li J, Liu J C, Dai W, Cheng X L and Yang X D 2010 Chin. Phys. B 19 077102
[50]	Srikant V and Clarke D R 1997 J. Appl. Phys. 81 6357
[51]	Anderson O L 1963 J. Phys. Chem. Solids 24 909

Electronic and optical properties of Au-doped Cu₂O：A first principles investigation

Electronic and optical properties of Au-doped Cu₂O：A first principles investigation

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