An investigation of the role of transition metal ions impurities in CdO: Local structure and electronic properties

被引:0
|
作者
Chu, Xiao-Hong [1 ]
Ding, Chang-Chun [1 ,2 ]
机构
[1] Xihua Univ, Sch Sci, Chengdu 610039, Peoples R China
[2] Xihua Univ, Key Lab Adv Sci Computat, Chengdu, Peoples R China
基金
中国博士后科学基金; 中国国家自然科学基金;
关键词
doped CdO; electron paramagnetic resonance (EPR); electronic properties; local structure; SPIN-HAMILTONIAN PARAMETERS; THIN-FILMS; ELECTRICAL-PROPERTIES; OPTICAL-PROPERTIES; DEFECT STRUCTURE; TETRAGONAL CU2+; CENTERS; OXIDE; NANOPARTICLES; MN2+;
D O I
10.1002/mrc.5306
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
According to the high-order perturbation formulae of 3d(5)(Mn2+) and 3d(9)(Cu2+) ions in octahedron, the local structures and electron paramagnetic resonance (EPR) parameters (g factors and hyperfine structure constants A) for Cu2+ and Mn2+ in CdO are theoretically studied in a consistent way. Due to the Jahn-Teller effect, both the substituted sites of Cu2+ and Mn2+ show the tetragonally elongated distortion with different elongation tau. Meanwhile, the crystal field and covalency around doped Cu2+ and Mn2+ are obtained, which can account for the electronic properties in doped CdO. In order to make further investigation of the potential optical and electrical properties, the band structure and density of states (DOS) of pure and transition metal ions (TMs) doped CdO are comparably calculated through density functional theory (DFT). The results show that the band gap of Mn2+- and Cu2+-doped CdO can be effectively reduced, due to the improved covalency between the central ions and ligand ions.
引用
收藏
页码:1148 / 1156
页数:9
相关论文
共 50 条
  • [21] Local electronic structure and magnetic properties of 3d transition metal doped GaAs
    He Lin
    HaiMing Duan
    Science in China Series G: Physics, Mechanics and Astronomy, 2008, 51 : 470 - 480
  • [22] Electronic structure and magnetic properties of transition metal diborides
    Grechnev, G. E.
    Fedorchenko, A. V.
    Logosha, A. V.
    Panfilov, A. S.
    Svechkarev, I. V.
    Filippov, V. B.
    Lyashchenko, A. B.
    Evdokimova, A. V.
    JOURNAL OF ALLOYS AND COMPOUNDS, 2009, 481 (1-2) : 75 - 80
  • [23] Local electronic structure and magnetic properties of 3d transition metal doped GaAs
    LIN He1 & DUAN HaiMing21 Department of Chemistry
    2Department of Physics
    Science China(Physics,Mechanics & Astronomy), 2008, (05) : 470 - 480
  • [24] Electronic Structure and Thermoelectric Properties of Transition Metal Monosilicides
    Pshenay-Severin, D. A.
    Ivanov, Yu. V.
    Burkov, A. T.
    Novikov, S. V.
    Zaitsev, V. K.
    Reith, H.
    JOURNAL OF ELECTRONIC MATERIALS, 2018, 47 (06) : 3277 - 3281
  • [25] Electronic Structure and Thermoelectric Properties of Transition Metal Monosilicides
    D. A. Pshenay-Severin
    Yu. V. Ivanov
    A. T. Burkov
    S. V. Novikov
    V. K. Zaitsev
    H. Reith
    Journal of Electronic Materials, 2018, 47 : 3277 - 3281
  • [26] Electronic structure and magnetic properties of transition metal diborides
    Grechnev, G.E.
    Fedorchenko, A.V.
    Logosha, A.V.
    Panfilov, A.S.
    Svechkarev, I.V.
    Filippov, V.B.
    Lyashchenko, A.B.
    Evdokimova, A.V.
    Journal of Alloys and Compounds, 2009, 481 (1-2): : 75 - 80
  • [27] Effects of transition metal ions doping on optical and electronic properties of GaN
    Abdul Majid
    Naeem Ahmad
    N. R. Khalid
    Muhammad Shakil
    Jianjun Zhu
    Journal of Materials Science: Materials in Electronics, 2017, 28 : 10596 - 10602
  • [28] Effects of transition metal ions doping on optical and electronic properties of GaN
    Majid, Abdul
    Ahmad, Naeem
    Khalid, N. R.
    Shakil, Muhammad
    Zhu, Jianjun
    JOURNAL OF MATERIALS SCIENCE-MATERIALS IN ELECTRONICS, 2017, 28 (14) : 10596 - 10602
  • [29] Transition metal impurities in Ge: Chemical trends and codoping studied by electronic structure calculations
    Continenza, A
    Profeta, G
    Picozzi, S
    PHYSICAL REVIEW B, 2006, 73 (03)
  • [30] Transition metal impurities and electronic structure of ZnSe-based isovalent semiconductor alloys
    Surkova, TP
    Giriat, W
    Godlewski, M
    Permogorov, S
    ACTA PHYSICA POLONICA A, 1997, 92 (05) : 1009 - 1012