| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Structural Transition from Ordered to Disordered of BeZnO$_2$ Alloy |
| Li-Xia Qin1†,**, Han-Pu Liang1†, Rong-Li Jiang2 |
1School of Materials and Physics, China University of Mining and Technology, Xuzhou 221116
2School of Chemical Engineering, China University of Mining and Technology, Xuzhou 221116
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| Cite this article: |
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Li-Xia Qin, Han-Pu Liang, Rong-Li Jiang 2020 Chin. Phys. Lett. 37 057101 |
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Abstract Employing Monte Carlo simulations based on the cluster expansion, the special quasi-random structures and first-principles calculations, we systematically investigate the structure transition of BeZnO$_2$ alloys from the ordered to the disordered phase driven by the increased synthesis temperature, together with the solid-state phase diagram. It is found that by controlling the ordering parameter at the mixed sublattice, the band structure can vary continuously from a wide direct band gap of 4.61 eV for the fully ordered structure to a relatively narrow direct band gap of 3.60 eV for the fully disordered structure. Therefore, a better optical performance could be achieved simply by controlling the synthesis temperature, which determines the ordering parameters and thus the band gaps.
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Received: 16 December 2019
Published: 25 April 2020
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| PACS: |
71.23.-k
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(Electronic structure of disordered solids)
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78.30.Fs
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(III-V and II-VI semiconductors)
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64.60.Cn
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(Order-disorder transformations)
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Fund: Supported by the Fundamental Research Funds for the Central Universities of China (Grant No. 2017XKZD08).
?Li-Xia Qin and Han-Pu Liang contributed equally to this work. |
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