1. bookVolume 38 (2020): Issue 4 (December 2020)
Journal Details
License
Format
Journal
eISSN
2083-134X
First Published
16 Apr 2011
Publication timeframe
4 times per year
Languages
English
access type Open Access

Theoretical studies on the structural, electronic and optical properties of BeZnO alloys

Published Online: 13 Apr 2021
Volume & Issue: Volume 38 (2020) - Issue 4 (December 2020)
Page range: 629 - 636
Received: 15 Sep 2018
Accepted: 23 Apr 2019
Journal Details
License
Format
Journal
eISSN
2083-134X
First Published
16 Apr 2011
Publication timeframe
4 times per year
Languages
English
Abstract

The structural, electronic and optical properties of BexZn1−xO alloys were studied using the density functional theory and Hubbard-U method. Uo;p = 10.2 eV for O 2p and UZn;d = 1.4 eV for Zn 3d were adopted as the Hubbard U values. For BexZn1−xO alloys, the lattice constants a and c decrease linearly as Be concentration increases, the bandgap increases with a large bowing parameter of 6.95 eV, the formation enthalpies have the maximum value with Be concentration at 0.625, corresponding to the possible Be concentration to form phase separation. These calculations comply well with the experimental and other theoretical results. Furthermore, optical properties, such as dielectric function ∈(ω), reflectivity R(ω), absorption coefficient α(ω), were calculated and discussed for BexZn1−xO alloys with the incident photon energy ranging from 0 eV to 30 eV.

Keywords

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