[1] [1] Song X H, Wang M Q, Zhang H, et al. Morphologically controlled electrodeposition of CdSe on mesoporous TiO2 film for quantum dot-sensitized solar cells[J]. Electrochimica Acta, 2013, 108(10): 449-457.

[2] [2] Suezaki T, Chen J I L, Hatayama T, et al. Electrical properties of p-type and n-type doped inverse silicon opals-towards optically amplified silicon solar cells[J]. Applied Physics Letters, 2010, 96(24): 242102.

[3] [3] Zhai G M, Bezryadina A, Breeze A J, et al. Air stability of TiO2/PbS colloidal nanoparticle solar cells and its impact on power efficiency[J]. Applied Physics Letters, 2011, 99(6): 063512.

[4] [4] Altermatt P P, Kiesewetter T, Ellmer K, et al. Specifying targets of future research in photovoltaic devices containing pyrite (FeS2) by numerical modeling[J]. Solar Energy Materials and Solar Cells, 2002, 71(2): 181-195.

[5] [5] Cabn-Acevedo M, Faber M S, Tan Y Z, et al. Synthesis and properties of semiconducting iron pyrite (FeS2) nanowires[J]. Nano Letter, 2012, 12(4): 1977-1982.

[6] [6] Douglas A, Carter R, Oakes L, et al. Ultrafine iron pyrite (FeS2) nanocrystals improve sodium-sulfur and lithium-sulfur conversion reactions for efficient batteries[J]. ACS Nano, 2015, 9(11): 11156-11165.

[7] [7] Walter M, Kravchyk K V, Ibanez M, et al. Efficient and inexpensive sodium-magnesium hybrid battery[J]. Chemistry Material, 2015, 27(21): 7452-7458.

[8] [8] Cao F, Pan G X, Chen J, et al. Synthesis of pyrite/carbon shells on cobalt nanowires forming core/branch arrays as high-performance cathode for lithium ion batteries[J]. Journal of Power Sources, 2016, 303(30): 35-40.

[9] [9] Qiu W D, Xia J, Zhong H M, et al. L-cysteine-assisted synthesis of cubic pyrite/nitrogen-doped graphene composite as anode material for lithium-ion batteries[J]. Electrochimica Acta, 2014, 137(10): 197-205.

[10] [10] Wang Dagang, Fan Liren, Wang Shengping, et al. Electrochemical properties of pyrite as lithium battery cathode materials[J]. Materials Review, 2012, 26(9): 93-96.

[11] [11] Zhang Hui, Zhang Rengang, Wan Dongyun, et al. Effects of doping impurities in pyrite films on the optical and electrical properties[J]. Acta Energiae Solaris Sinica, 2006, 27(5): 423-427.

[12] [12] Yang Zhaotang, Liu Xiaojiang. Preparing pyrite via hydrothermal method for thermal battery applications[J]. Materials Protection, 2013(S1): 51-53.

[13] [13] Li Yuqiong, Chen Jianhua, Guo Jin. Influence of natural impurity on electronic structure and catalytic activity of pyrite[J]. Acta Physica Sinica, 2011, 60(9): 650-657.

[14] [14] Liu Yongwen, Chang Jianxia. Influence of Co2+ doping and Co2+-Ni2+ doping on behavior of TiO2 photocatalysts[J]. Journal of Shanxi Datong University: Natural Science, 2014, 30(5): 32-34, 50.

[15] [15] Lin Zhu, Guo Zhiyou, Bi Yanjun, et al. Ferromagnetism and the optical properties of Cu-doped AlN from first-principles study[J]. Acta Physica Sinica, 2009, 58(3): 1917-1923.

[16] [16] Xiong Zhihua, Rao Jianping, Jiang Fengyi. Density functional calculations of electronic structure and optical properties on Mg and Ni-doped CdS[J]. Acta Optica Sinica, 2007, 27(12): 2225-2228.

[17] [17] Clark S J, Segall M D, Pickard C J, et al. First principles methods using CASTEP[J]. Zeitschrift für Kristallographie-Crystalline Materials, 2005, 220(5-6): 567-570.

[18] [18] Yan Wanjun, Zhang Zhongzheng, Guo Xiaotian, et al. First principles caculation on the photoelectric propertities of V-Al co-doped CrSi2[J]. Acta Optica Sinica, 2014, 34(4): 0416002.

[19] [19] Xu Zhaopeng, Zhang Wenxiu, Wang Yongzhen, et al. First principles study on the effect of Pb-doping on optical band gap and conductivity of InI[J]. Acta Optica Sinica, 2015, 35(12): 1216001.

[20] [20] Zhang Chunhong, Zhang Zhongzheng, Deng Yongrong, et al. First principle study on electronic structure and optical properties of β-FeSi2 with doping rare earth(Y, Ce)[J]. Acta Optica Sinica, 2015, 35(1): 0116001.

[21] [21] Vanderbilt D. Soft self-consistent pseudopotentials in generalized eigenvalue formalism[J]. Physical Review B, 1990, 41(11): 7892-7895.

[22] [22] Monkhorst H J, Pack J D. Special points for brillouin-zone integrations[J]. Physical Review B, 1976, 13(12): 5188-5192.

[23] [23] Baiyin Buhe, Sun Weiguo, Cui Jiawu. et al. Density-functional theory study of the structural and spectrum properties for AlnCl(n=2~14)clusters[J]. Acta Optica Sinica, 2015, 35(12): 1202001.

[24] [24] Oertzen G U, Jones R T, Gerson A R. Electronic and optical properties of Fe, Zn and Pb sulfides[J]. Physics and Chemistry of Minerals, 2005, 32(4): 255-268.

[25] [25] Chaturvedi S, Katz R, Guevremont J, et al. XPS and LEED study of a single-crystal surface of pyrite[J]. American Mineralogist, 1996, 81(2): 261-264.

[26] [26] Jones R O, Gunnarsson O. The density functional formalism, its applications and prospects[J]. Review of Modern Physics, 1989, 61(3): 689.

[27] [27] Shen Xuechu. The optical properties of semiconductor[M]. Beijing: Science Press, 1992: 24.