First Principles Study of Electronic Structure and Optical Properties for Co-doped β-FeSi2

Yan Wanjun; Zhou Shiyun; Xie Quan; Gui Fang; Zhang Chunhong; Guo Xiaotian

doi:10.3788/aos201131.0616003

[1] C. A. Dimitriadis, J. H. Werner, S. Logothetidis et al.. Electronic properties of semiconducting FeSi2 films［J］. J. Appl. Phys., 1990, 68(4): 1726～1734

[2] T. Suemasu, Y. Negishi, K. Takakura et al.. Room temperature 1.6 Mu M electroluminescence from a Si-based light emitting diode with beta-FeSi2 active region［J］. Jpn. J. Appl. Phys., 2000, 39(10B): L1013～L1015

[3] L. Martinelli, E. Grilli, D. B. Migas et al.. Luminescence from β-FeSi2 precipitates in Si. II: origin and nature of the photoluminescence［J］. Phys. Rev. B, 2002, 66(8): 085320～085328

[4] F. Katsuki, T. Toshiro, H. Nakatani et al.. Development of a thermoelectric power generation system using reciprocating flow combustion in a porous FeSi2 element［J］. Rev. Sci. Instrum., 2001, 72(10): 3996～3999

[5] D. Mangelinck, L. Wang, C. Lin et al.. Influence of the addition of Co and Ni on the formation of epitaxial semiconducting β-FeSi2: comparison of different evaporation methods［J］. J. Appl. Phys., 1998, 83(8): 4193～4201

[6] W. Bohne, G. U. Reinsperger, J. Rohrich et al.. Comparative concentration analysis of Cr and Co in FeSi2 films performed by ERDA and RBS［J］. Nucl. Instrum. Meth. B, 2000, 161~163: 467～470

[7] D. Panknin, E. Wieser, W. Skorupa et al.. Buried (Fe1-xCox)Si2 layers with variable band gap formed by ion beam synthesis［J］. Appl. Phys. A-Mater., 1996, 62(2): 155～162

[8] K. Szymanski, L. Dobrzynski, A. Andrejczuk et al.. On the preferential location of Co in β-FeSi2［J］. J. Phys.: Condens. Matter, 1996, 8(29): 5317～5324

[9] K. Irmscher, W. Gehlhoff, Y. Tomm et al.. Iron group impurities in B-FeSi2 studied by EPR ［J］. Phys. Rev. B, 1997, 55(7): 4417～4425

[10] M. Fanciulli, A. Zenkevich, G. Weyer et al.. Structural and optical properties of Fe1-xMxSi2 thin films (M=Co, Mn 0<x<0.20)［J］. Microelectron. Engng., 2001, 55(1-4): 233～241

[11] E. Wieser, D. Panknin, W. Skorupa et al.. Ion beam synthesis of ternary (Fe1-xCox)Si［J］. Nucl. Instrum. Meth. B, 1993, 80-81: 867～871

[12] Yan Wanjun, Xie Quan. First principle calculation of the electronic structure and optical properties of impurity-doped β-FeSi2 semiconductors［J］. Chin J. Semicond., 2008, 29(6): 1141～1146

[13] M. G. Grimaldi, C. Buongiorno, C. Spinella et al.. Luminescence from β-FeSi2 precipitates in Si. I. morphology and epitaxial relationship［J］. Phys. Rev. B, 2002, 66(8): 085319

[14] L. Martinelli, E. Grilli, D. B. Migas et al.. Luminescence from β-FeSi2 precipitates in Si. II: origin and nature of the photoluminescence［J］. Phys. Rev. B, 2002, 66(8): 085320

[15] J. Tani, H. Kido. First principle calculation of the geometrical and electronic structure of impurity-doped-FeSi2 semiconductors［J］. J. Solid State Chemistry, 2002, 163(1): 248～252

[16] Pan Zhijun, Zhang Lanting, Wu Jiansheng. A first principle study of electronic and geometrical structures of semiconducting β-FeSi2 with doping［J］. Acta Physica Sinica, 2005, 54(11): 5308～5313

[17] Cui Dongmeng, Xie Quan, Chen Qian et al.. Study on the electronic structure and optical properties of Ru2Si3 epitaxial on Si(001)［J］. Acta Optica Sinica, 2009, 29(11): 3152～3156

[18] Zhou Shiyun, Xie Quan, Yan Wanjun et al.. First-principles calculation of electronic structure and optical properties of CrSi2 with doping Mn［J］. Acta Optica Sinica, 2009, 29(10): 2848～2853

[19] Chen Qian, Xie Quan, Yang Chuanghua et al.. First-principles calculation of electronic structure and optical properties of Mg2Si with doping［J］. Acta Optica Sinica, 2009, 29(1): 229～235

[20] Zhang Fuchun, Deng Zhouhu, Yan Junfeng et al.. First-principles calculation of electronic structure and optical properties of ZnO［J］. Acta Optica Sinica, 2006, 26(8): 1203～1209

[21] Zhang Fuchun, Zhang Zhiyong, Zhang Weihu et al.. First-principles calculation of electronic structure and optical properties of AZO(ZnOAl)［J］. Acta Optica Sinica, 2009, 29(4): 1025～1031

[22] Xiang Dong, Liu Bo, Gu Mu et al.. Theoretical calculation of electronic structures and optical properties of YTaO4 and LuTaO4［J］. Acta Optica Sinica, 2009, 29(2): 448～453

[23] Li Chunxia, Dang Suihu, Han Peide. Vacancies effects on electronic structure and optical properties of CdS［J］. Acta Optica Sinica, 2010, 30(5): 1406～1412

[24] Cai Jianqiu, Tao Xiangming, Luo Haijun et al.. Ab-initio investigation of anisotropic optical properties of Sr2RuO4［J］. Acta Optica Sinica, 2010, 30(12): 3580～3585

[25] Cheng Zhengze, Xu Bin, Wu Siqing. Electronic structure and optical properties of NaPd3O4［J］. Chinese J. Lasers, 2009, 36(8): 2126～2129

[26] P. Y. Dusausoy, J. Protas, R. Wandji. Structure cristalline du disiliciure de fer, FeSi2 ［J］. Acta Crystallog, 1971, B27: 1209～1218

[27] M. D. Segall, J. D. Philip Lindan, M. J. Probert. First principle simulation: ideas, illustrations and the CASYEP code ［J］. J. Phys: Condense. Matter, 2002, 14(11): 2717～2744

[28] John P. Perdew, Kieron Burke. Matthias Ernzerhof. Generalized gradient approximation made simple ［J］. Phys. Rev. Lett., 1996, 77(18): 3865～3868

[29] David Vanderbilt. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism ［J］. Phys. Rev. B, 1990, 41(11): 7892～7895

[30] T. H. Fischer, J. Almlof. General methods for geometry and wave-function optimization ［J］. J. Phys. Chem., 1992, 96(24): 9768～9774

[31] H. J. Monkhorst, J. D. Pack. Special points for Brillouin-zone integrations ［J］. Phys. Rev. B, 1976, 13(12): 5188～5192

[32] Yan Wanjun, Xie Quan, Zhang Jinmin et al.. Interband optical transitions in semiconducting iron disilicide β-FeSi2［J］. Chin. J. Semicond., 2007, 28(9): 1381～1387

[33] Z. J. Pan, L. T. Zhang, J. S. Wu. First-principles study of electronic and geometrical structures of semiconducting β-FeSi2 with doping ［J］. Mat. Sci. Eng. B-Solid, 2006, 131(1-3): 121～126

[34] D. B. Migas, L. Miglio. Band-gap modifications of β-FeSi2 with lattice distortions corresponding to the epitaxial relationships on Si (111) ［J］. Phys. Rev. B, 2000, 62(16): 11063～11070

[35] Fang Rongchuan. Solid-State Spectroscopy ［M］. Hefei: University of Science and Technology Press, 2001. 71～75

[36] Shen Xuechu. Semiconductor Spectra and Optical Properties ［M］. Beijing: Science Press, 1992. 76～94

CLP Journals