Please use this identifier to cite or link to this item:
Title: Pressure effect on the structural, electronic, optical and elasticproperties of Zn0.75Be0.25O from first-principles calculationsF
Authors: F. Elhamra
S. Lakel
H. Meradji
Keywords: DFTZn0.75Be0.25OHigh pressureElectronic propertiesOptic propertiesElastic propertiesa
Issue Date: 28-Feb-2016
Abstract: tIn this work we focused on the effect of the pressure on the material because of its great importance indifferent environments. A first principles study has been performed to calculate the structural, electronic,optical and elastic properties of Zn0.75Be0.25O under different pressures. Our results of the transitions fromwurtzite (B4) to rocksalt (B1) structure occur around 11.04 GPa and 13 GPa for ZnO and Zn0.75Be0.25O,respectively. The lattice constants decrease and the band gap increases with increasing pressure. Thevalence band maximum moves to lower energy, whereas the conduction band minimum moves to higherenergy with increasing pressure, so the band gap broadens. The curve shape for optical parameters isalmost unchanged within creasing pressure, but all the peaks moves to higher energy (blueshift). Ourresults provide a theoretical reference for the design of UV devices comprising Be-doped ZnO. Finally,our results are predictions at different pressures.
Appears in Collections:Publications Internationales

Files in This Item:
File Description SizeFormat 
20 B-I.pdf1,97 MBAdobe PDFView/Open

Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.