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First-principles study of electronic structure , magnetic and optical properties of Ti, V, Co and Ni doped two-dimensional CrSi2 materials

Ye Jian-Feng ,  Qing Ming-Zhe ,  Xiao Qing-Quan ,  Wang Ao-Shuang ,  He An-Na ,  Xie Quan

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First-principles study of electronic structure , magnetic and optical properties of Ti, V, Co and Ni doped two-dimensional CrSi2 materials

Ye Jian-Feng, Qing Ming-Zhe, Xiao Qing-Quan, Wang Ao-Shuang, He An-Na, Xie Quan
Acta Phys. Sin., 2021, 70(22): 227301.
doi: 10.7498/aps.70.20211023
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  • Abstract

    Two-dimensional materials have shown excellent optical, mechanical, thermal or magnetic properties, and have promising applications in the high performance electronic, optical, spintronic devices and energy transfer, energy storage, etc. Monolayer transition metal silicide CrSi2 has shown ferromagnetism and metal properties in previous studies, and it is expected to become a new two-dimensional material. The Ti, V, Co, Ni doped two-dimensional CrSi2 are studied with different doping concentrations by using the first-principal pseudopotential plane wave method based on density functional theory, and electronic structure, magnetic and optical properties are calculated and analyzed. The results show that the density of states in the two-dimensional CrSi2 system is asymmetric, and the crystal cells have obvious ferromagnetism with a magnetic moment of 3.55 μB. Two-dimensional CrSi2 has strong absorptivity and reflectivity in the far infrared and ultraviolet range, showing excellent optical properties.The electronic structures and magnetic properties of Ti, V, Co or Ni doped CrSi2 with different concentrations are calculated and analyzed, and the results show that the magnetic moment of the two-dimensional CrSi2 varies after doping different elements at a doping concentration of 3.70 at%. After doping Ti, the magnetic moment of the system changes to 0 μB at a doping concentration of 3.70 at%, showing that it is an indirect semiconductor. After doping V, the magnetic moment becomes smaller at a doping concentration of 3.70 at%, and the system has two degrees of freedom: electron charge and spin, showing the properties of diluted magnetic semiconductors. After doping Ni, the band gap Eg=0.09 eV appears in the spin-up band of the system at a doping concentration of 3.70 at%, while the spin-down band is metallic, and the system shows semi-metallic properties. The magnetic moment changes to 3.71 μB after doping Ti at a doping concentration of 7.41 at%. After doping Co and Ni, the magnetic moment of the system becomes smaller at the doping concentration of 7.41 at%, and the spin-down 3d orbital electrons of ferromagnetic elements take the dominant position. After doping Ni, the magnetic moment becomes 0.37 μB at the doping concentration of 7.41 at%. After doping Ti, the magnetic moment becomes 2.79 μB at a doping concentration of 33.3 at at%, after doping V, the magnetic moment becomes 2.27 μB, and the degree of spin becomes weaker at a doping concentration of 11.1 at%. After doping Co, the magnetic moment becomes 1.81 μB at the doping concentration of 11.1 at%. The magnetic moment becomes 1.5 μB after doping Ni at the doping concentration of 11.1 at%, which proves that the spin-up d orbital has less electronic contribution to the magnetic moment. The energy band range of each system is enlarged, and the interaction between atoms is enlarged, and the energy level splitting energy is enlarged at the doping concentration of 11.1 at%, which indicates that the effective mass of the system becomes smaller, the mobility of carriers turns stronger, and the metallization of materials grows stronger.The optical properties of Ti, V, Co or Ni doped CrSi2 with different concentrations are calculated and analyzed, and the results show that the two-dimensional CrSi2 after being doped has good optical properties. For most of systems, their optical properties are improved and blue-shifted at the doping concentrations of 3.70 at% and 7.41 at%, but the absorption peak is red-shifted at the doping concentration of 11.1 at%. By studying the properties of doped two-dimensional CrSi2, it is found that the two-dimensional CrSi2 has excellent electronic structure and optical properties, and the electronic structure, magnetic and optical properties of the two-dimensional CrSi2 can be effectively changed by doping. Two-dimensional CrSi2 is expected to be a promising material for preparing new high reliability and high stability spintronic devices, and the present research provides an effective theoretical basis for developing the two-dimensional CrSi2 based devices.

    Authors and contacts

    • Institute of Advanced Optoelectronic Materials and Technology, College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China

      • Corresponding author: Xiao Qing-Quan, qqxiao@gzu.edu.cn
    • Funds: Project supported by the Foundation for Sci-tech Activities for the Returned Overseas Chinese Scholars of Guizhou Province, China (Grant No. [2018]09), the High-level Creative Talent Training Program of Guizhou Province, China (Grant No. [2015]4015), the Graduate Research Fund of Guizhou Province, China (Grant No. [2020]035), and the Construction Project of Intelligent Manufacturing Industry and Education Integration Innovation Platform and Graduate Joint Training Base of Guizhou University, China (Grant No. 2020-520000-83-01-324061).

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  • 图 1  三维CrSi2晶体模型

    Figure 1.  Three-dimensional CrSi2 crystal model.

    DownLoad: Full-Size Img PowerPoint

    图 2  三维CrSi2晶体的成键模型

    Figure 2.  Bonding models of three dimensional CrSi2 crystals.

    DownLoad: Full-Size Img PowerPoint

    图 3  二维CrSi2结构模型

    Figure 3.  Two-dimensional structure model of CrSi2.

    DownLoad: Full-Size Img PowerPoint

    图 4  不同浓度下Ti掺杂二维CrSi2的模型　(a)原子百分比为3.70%; (b) 原子百分比为7.41 %; (c) 原子百分比为11.1%

    Figure 4.  Model of Ti doped two-dimensional CrSi2 at different concentrations: (a) Atomic percentage is 3.70%; (b) atomic percentage is 7.41%; (c) atomic percentage is 11.1%.

    DownLoad: Full-Size Img PowerPoint

    图 5  截断能与总能量的关系

    Figure 5.  Relationship between truncation energy and total energy.

    DownLoad: Full-Size Img PowerPoint

    图 6  能带结构图　(a)三维CrSi2的能带结构图; (b)二维CrSi2的上旋电子能带结构; (c)二维CrSi2的下旋电子能带结构

    Figure 6.  Energy band structure diagram: (a)Energy band structure diagram of three-dimensional CrSi2; (b) spin up electron band structure of two-dimensional CrSi2; (c) spin down electron band structure of two-dimensional CrSi2.

    DownLoad: Full-Size Img PowerPoint

    图 7  Ti, V, Co和Ni在3.70%, 7.41%, 11.1%浓度掺杂下二维CrSi2的能带结构　(a)上旋电子能带结构; (b)下旋电子能带结构

    Figure 7.  Band structure of Ti, V, Co and Ni in two-dimensional CrSi2 doped with the concentration of 3.70%, 7.41% and 11.1%: (a) Spin up electron band structure; (b) spin down electron band structure.

    DownLoad: Full-Size Img PowerPoint

    图 8  CrSi2的态密度图　(a)三维CrSi2; (b)二维CrSi2

    Figure 8.  Density of state of CrSi2: (a) Three dimensional CrSi2; (b) two dimensional CrSi2.

    DownLoad: Full-Size Img PowerPoint

    图 9  二维CrSi2的电荷密度图

    Figure 9.  Charge density diagram of two-dimensional CrSi2.

    DownLoad: Full-Size Img PowerPoint

    图 10  不同浓度掺杂后二维CrSi2的态密度图　(a) Ti-3.70%; (b) V-3.70%; (c) Co-3.70%; (d) Ni-3.70%; (e) Ti-7.41%; (f) V-7.41%; (g) Co-7.41%; (h) Ni-7.41%

    Figure 10.  Density of states of two-dimensional CrSi2 doped with different concentrations: (a) Ti-3.70%; (b) V-3.70%; (c) Co-3.70%; (d) Ni-3.70%; (e) Ti-7.41%; (f) V-7.41%; (g) Co-7.41%; (h) Ni-7.41%.

    DownLoad: Full-Size Img PowerPoint

    图 11  二维CrSi2未掺杂及掺杂不同浓度的Ti, V, Co, Ni元素的磁矩

    Figure 11.  Magnetic moments of two-dimensional CrSi2 undoped and doped with Ti, V, Co and Ni elements of different concentrations.

    DownLoad: Full-Size Img PowerPoint

    图 12  三维及二维CrSi2的复介电函数图

    Figure 12.  Three-dimensional and two-dimensional complex dielectric function diagrams of CrSi2.

    DownLoad: Full-Size Img PowerPoint

    图 13  3.70%及7.41%浓度下掺杂后的复介电函数图　(a) Ti; (b) V; (c) Co; (d) Ni

    Figure 13.  Complex dielectric function diagrams of doping at 3.70% and 7.41% concentrations: (a) Ti; (b) V; (c) Co; (d) Ni.

    DownLoad: Full-Size Img PowerPoint

    图 14  11.1%浓度下掺杂后的复介电函数图　(a) Ti, V; (b) Co, Ni

    Figure 14.  Complex dielectric function of doping at 11.1 % concentration: (a) Ti, V; (b) Co, Ni.

    DownLoad: Full-Size Img PowerPoint

    图 15  三维和二维CrSi2的吸收系数

    Figure 15.  Absorption coefficient of three-dimensional and two-dimensional CrSi2.

    DownLoad: Full-Size Img PowerPoint

    图 16  3.70%及7.41%浓度下掺杂后的吸收系数　(a) Ti; (b) V; (c) Co; (d) Ni

    Figure 16.  Absorption coefficient of doping at 3.70 % and 7.41% concentrations: (a) Ti; (b) V; (c) Co; (d) Ni.

    DownLoad: Full-Size Img PowerPoint

    图 17  三维和二维CrSi2的反射系数

    Figure 17.  Reflection coefficient of CrSi2 in three and two dimensions.

    DownLoad: Full-Size Img PowerPoint

    图 18  3.70%及7.41%浓度下掺杂后的反射系数　(a) Ti; (b) V; (c) Co; (d) Ni

    Figure 18.  Reflection coefficient of doping at 3.70% and 7.41% concentrations: (a) Ti; (b) V; (c) Co; (d) Ni.

    DownLoad: Full-Size Img PowerPoint

    图 19  三维和二维CrSi2的能量损失函数

    Figure 19.  Energy loss function diagrams of three-dimensional and two-dimensional CrSi2.

    DownLoad: Full-Size Img PowerPoint

    图 20  3.70%及7.41%浓度下掺杂后的能量损失函数　(a) Ti; (b) V; (c) Co; (d) Ni

    Figure 20.  Energy loss function after doping at the concentration of 3.70% and 7.41%: (a) Ti; (b) V; (c) Co; (d) Ni.

    DownLoad: Full-Size Img PowerPoint

    表 1  三维CrSi2的基本性质

    Table 1.  Basic properties of three-dimensional CrSi2

    CrSi2SiCr
    带隙类型[44,55-58]间接带隙间接带隙无带隙
    带隙/eV[44,55-58]0.380.8530.00
    磁矩/μB[55-58]0.000.000.00
    基态能/eV[55-58]–32199.360.000.00
    热导率/(W·MK–1)[40]1015091.3
    电导率/(Ω·cm)[40]103——
    DownLoad: CSV

    表 2  三维及二维CrSi2的结构优化结果

    Table 2.  Structural optimization results of three-dimensional and two-dimensional CrSi2.

    Modela/nmb/nmc/nmVo/nm3
    3D-CrSi20.4380.4380.6320.107
    2D-CrSi20.4410.4411.52.274
    DownLoad: CSV

    表 3  过渡金属元素3d壳层的电子结构

    Table 3.  Electronic structure of 3d shell of transition metal elements.

    原子序数21222324252627282930
    元素名ScTiVCrMnFeCoNiCuZn
    磁性顺磁性顺磁性顺磁性反铁磁性反铁磁性铁磁性铁磁性铁磁性无磁性无磁性
    轨道结构3d14s23d24s23d34s23d54s13d54s23d64s23d74s23d84s23d104s13d104s2
    3d电子数及其自旋排布↑↑
    ↑    		↑
    ↑
    ↑    		↑
    ↑
    ↑
    ↑
    ↑    		↑
    ↑
    ↑
    ↑
    ↑    		↑↓
    ↑
    ↑
    ↑
    ↑    		↑↓
    ↑↓
    ↑
    ↑
    ↑    		↑↓
    ↑↓
    ↑↓
    ↑
    ↑    		↑↓
    ↑↓
    ↑↓
    ↑↓
    ↑↓    		↑↓
    ↑↓
    ↑↓
    ↑↓
    ↑↓
    4s轨道电子数2221222212
    DownLoad: CSV
    Baidu
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    [2]

    Lee C, Wei X, Kysar J W 2008 Science 321 385Google Scholar

    [3]

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    [4]

    Balandin A A, Ghosh S, Bao W 2008 Nano Lett 8 902Google Scholar

    [5]

    Nair R R, Blake P, Grigorenko A N 2008 Science 320 1308Google Scholar

    [6]

    Cao Y, Fatemi V, Fang S, Watanabe K, Taniguchi T, Kaxiras E, Jarillo-Herrero P 2018 Nature 556 43Google Scholar

    [7]

    Ribeiro-Palau R, Zhang C, Watanabe K, Taniguchi T, Hone J, Dean C R 2018 Science 361 690Google Scholar

    [8]

    王慧, 徐萌, 郑仁奎 2020 69 017301Google Scholar

    Wang H, Xu M, Zheng R K 2020 Acta Phys. Sin. 69 017301Google Scholar

    [9]

    王铄, 王文辉, 吕俊鹏, 倪振华 2021 70 026802Google Scholar

    Wang S, Wang W H, Lv J P, Ni Z H 2021 Acta Phys. Sin. 70 026802Google Scholar

    [10]

    黄申洋, 张国伟, 汪凡洁, 雷雨晨, 晏湖根 2021 70 027802Google Scholar

    Huang S Y, Zhang G W, Wang F J, Lei Y C, Yan H G 2021 Acta Phys. Sin. 70 027802Google Scholar

    [11]

    王盼, 宗易昕, 文宏玉, 夏建白, 魏钟鸣 2021 70 026801Google Scholar

    Wang P, Zong Y X, Wen H Y, Xia J B, Wei Z M 2021 Acta Phys. Sin. 70 026801Google Scholar

    [12]

    Luo J C, Gao S J, Luo H, Wang L, Huang X W, Guo Z, Lai X J, Lin L W, Li R K Y, Gao J F 2021 Chem. Eng. J. 406 126898Google Scholar

    [13]

    Li L K, Kim J, Jin C H, et al. 2017 Nat. Nanotechnol. 12 21Google Scholar

    [14]

    Shen X, Zheng Q B, Kim J K 2021 Prog. Mater. Sci. 115 100708Google Scholar

    [15]

    Faisal S, Mohamed A, Christine B H, Babak A, Soon M H, Chong M K, Yury G 2016 Science 353 1137Google Scholar

    [16]

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  • Received Date:  30 May 2021
  • Accepted Date:  19 July 2021
  • Available Online:  15 August 2021
  • Published Online:  20 November 2021

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