INORGANIC MATERIALS AND CERAMIC MATRIX COMPOSITES |
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Effect of Mn and Point Vacancies with Different Valence States on the Optical Properties of ZnO System |
GUAN Yuqin1,2,HOU Qingyu1,2,3, GU Yulan1
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1 College of Science, Inner Mongolia University of Technology, Hohhot 010051, China 2 School of Materials Science and Engineering, Inner Mongolia University of Technology, Hohhot 010051, China 3 Inner Mongolia Key Laboratory of Thin Film and Coatings, Hohhot 010051, China |
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Abstract At present,it is challenging to accurately measure the influence of the controlling of the point vacancy on the physical properties of system ZnO∶Mn in the experiment, and first principles have some advantages to solve this problem. Therefore,the effects of Mn2+/3+/4+ dopant and oxygen vacancy or zinc vacancy (VO/VZn) on the structural stability, electronic structure and optical properties of ZnO were studied by first principles in this paper. The results show that all the systems have a lower formation energy in oxygen rich condition than that in zinc rich condition,indicating the structure is more stable in the condition of rich oxygen . For the Mn2+ doped ZnO containing VO/VZn, the lower the valence state of VO, the lower the formation energy and the more stable the structure; while it was opposite for VZn. In Mn2+/3+/4+ doped ZnO containing natural vacancy(VO0/VZn0), as the valence of Mn increases, the formation energy decreases and the structure becomes more stable. The optical band gap of the Mn2+ doped ZnO containing VO0/VZn0 is narrowed, and the visible light absorption spectrum is red-shifted. Among them, the VO0 impurity level and the Fermi level partially overlap, and form the trap effect, which is more conducive to the generation of electron-hole pairs. In addition, Mn2+ doped ZnO with VO0 has stronger visible light absorption in the range of 360—509 nm, while Mn2+ doped ZnO containing VZn0 has stronger visible light absorption in the 509—760 nm range. The response of ZnO∶Mn system to visible light is mainly caused by the sp-d interaction between Mn, Zn and O ions and the spin polarization of the system caused by Mn doping and VO0/VZn0. Therefore, the ZnO∶Mn system containing VO0/VZn0 is a promising photocatalytic material.
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Published: 25 January 2022
Online: 2022-01-26
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Fund:National Natural Science Foundation of China (61664007, 61964013, 11272142), Natural Science Foundation of Inner Mongolia Autonomous Region(2016MS0108), Science and Scientific Research Projects of Inner Mongolia Autonomous Region University (NJZY22376). |
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