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A direct first principles study on the structure and electronic properties of BexZn1−xO

Appl. Phys. Lett. 91, 121121 (2007); doi:10.1063/1.2789692

Published 21 September 2007

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X. F. Fan
School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637616, Singapore

Zexuan Zhu and Yew-Soon Ong
School of Computer Engineering, Nanyang Technological University, Singapore 639798, Singapore

Y. M. Lu
Laboratory of Excited State Processes, Changchun Institute of Optics, Fine Mechanics and Physics, Chinese Academy of Sciences, Changchun 130033, China

Z. X. Shen and Jer-Lai Kuo
School of Physical and Mathematical Sciences, Nanyang Technological University, Singapore 637616, Singapore
We present a systematic study on the structural and electronic properties of all alloy configurations of BexZn1−xO in a unit cell with 16 cations using density functional theory (DFT) methods. The 216 complexity is reduced by considering the symmetry of the parent structures. The experimental structures and electronic properties of the bulk material are reasonably reproduced by the DFT methods. The lattice constants of the alloy are found to follow Vegard's law [Z. Phys. 5, 17 (1921)] and are comparable with the experimental values. Examining the formation enthalpy of all alloy configurations suggests the possible existence of three metastable order states. The calculated band gap of the BexZn1−xO is also compared with the experimental measurements and the authors found that some alloy configurations with the same concentration can have band gaps differed by ~1.5  eV. ©2007 American Institute of Physics
History: Received 31 July 2007; accepted 4 September 2007; published 21 September 2007
Permalink: http://link.aip.org/link/?APPLAB/91/121121/1
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KEYWORDS and PACS

Keywords
PACS
  • 71.20.Nr
    Electronic structure of crystalline semiconductor compounds
  • 71.15.Mb
    Density functional theory, local density approximation, gradient and other corrections (condensed matter electronic structure)
  • 61.66.Fn
    Crystal structure of specific inorganic compounds
  • 65.40.Gr
    Entropy and other thermodynamical quantities of crystalline solids
  • 82.60.Cx
    Enthalpies of combustion, reaction, and formation (chemistry)
  • YEAR: 2007

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ISSN:
0003-6951 (print)   1077-3118 (online)
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REFERENCES (16)
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