• Acta Physica Sinica
  • Vol. 68, Issue 10, 106102-1 (2019)
Man Mo1, Ji-Shu Zeng2, Hao He2, Liang Zhang1, Long Du1, and Zhi-Jie Fang1、2、*
Author Affiliations
  • 1College of Science, Guangxi University of Science and Technology, Liuzhou 545006, China
  • 2Materials Science and Engineering Research Center, Guangxi University of Science and Technology, Liuzhou 545006, China
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    DOI: 10.7498/aps.68.20182255 Cite this Article
    Man Mo, Ji-Shu Zeng, Hao He, Liang Zhang, Long Du, Zhi-Jie Fang. The first-principle study on the formation energies of Be, Mg and Mn doped CuInO2[J]. Acta Physica Sinica, 2019, 68(10): 106102-1 Copy Citation Text show less

    Abstract

    Exploring new type of optoelectronic materials has fundamental scientific and practical significance in the development of society and economy. Recently, intense research has focused on the use of the wide band-gap bipolarity semiconductor material CuInO2 which will allow to the fabrication of that total transparent optoelectronic materials. However, the conductivity of CuInO2 is significantly lower than other n-type conductivity of other TCOs. As a result, one of the key question is how to improve the electric properties of CuInO2 by doping method. Motivated by this observation, in this paper, using the first-principles methods, the formation energetics properties of dopant (Be, Mg, Mn) in transparent conducting oxides CuInO2 were studied within the local-density approximation. Substituting dopant (Be, Mg, Mn) for In, substituting dopant (Be, Mg, Mn) for Cu and dopant as interstitial in their relevant charge state are considered. By systematically calculating formation energies and transition energy level of defect, the calculated results show that, substituting Mg for In does not induce the large structural relaxation. in CuInO2. One can expect that substituting the Mg and Mn for In introduces acceptor because the relative lower formation energies, furthermore, Be atoms would be substitute for In atoms when the Ef move to CBM. In addition, the donor-type extrinsic defects(such as substituting dopant for Cu and dopant as interstitial) have difficulty in inducing n-conductivity in CuInO2 because of their deep transition energy level or the higher formation energies. Considering the transition energy level position, BeIn, MgIn, and MnIn have transition energy levels at 0.06, 0.05, and 0.40 eV above the VBM, respectively. Thus, for all the acceptor-type extrinsic defects, substituting Mg for In is the most prominent doping acceptor with relative shallow transition energy levels in CuInO2 under O-rich condition. Based on our calculated results and discussion mentioned above, in order to increase p-type conductivity in CuInO2, we could substitute Mg atoms for In atoms by the sit-selective doping method through atomic layer epitaxy growth or controlling the oxygen partial pressure in the molecular beam epitaxy or metal-organic chemical vapor deposition crystal growth process. The calculation results will not only provide the guide for design of new type In-based optoelectronic materials, but will also further understand the potential properties in CuInO2.
    Man Mo, Ji-Shu Zeng, Hao He, Liang Zhang, Long Du, Zhi-Jie Fang. The first-principle study on the formation energies of Be, Mg and Mn doped CuInO2[J]. Acta Physica Sinica, 2019, 68(10): 106102-1
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