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PHYSICAL REVIEW B 84, 035315 (2011) Theoretical analysis of the crystal structure, band-gap energy, polarization, and piezoelectric
 

Summary: PHYSICAL REVIEW B 84, 035315 (2011)
Theoretical analysis of the crystal structure, band-gap energy, polarization, and piezoelectric
properties of ZnO-BeO solid solutions
L. Dong1
and S. P. Alpay1,2,*
1
Department of Physics, University of Connecticut, Storrs, Connecticut 06269, USA
2
Department of Chemical Materials and Biomolecular Engineering and Institute of Materials Science,
University of Connecticut, Storrs, Connecticut 06269, USA
(Received 25 February 2011; revised manuscript received 27 May 2011; published 26 July 2011)
The electrical properties, the spontaneous polarization, and the piezoelectric response of ZnO can be tailored
by alloying ZnO with BeO for applications such as electrodes in flat panel displays and solar cells, blue and
ultraviolet (UV) light emitting devices, and highly sensitive UV detectors. We present here the results of a
study that employs density-functional theory to analyze the crystal structure, the band structure, spontaneous
polarization, and piezoelectric properties of Zn1-xBexO solid solutions. Our findings indicate that Zn1-xBexO
alloys may have a different crystal structure than the end components ZnO and BeO that crystallize in the
prototypical wurtzite structure (P63mc). It is shown that orthorhombic lattices with Pmn21, Pna21, or P21
structures may have lower formation energies than the wurtzite lattice at a given Be composition. The band-gap
energies of Zn1-xBexO in the wurtzite and the orthorhombic structures are nearly identical and the bowing of the

  

Source: Alpay, S. Pamir - Department of Materials Science and Engineering, University of Connecticut

 

Collections: Materials Science