Accurate Electronic, Transport, and Related Properties of Wurtzite Beryllium Oxide (w-BeO)

Cheick Oumar Bamba,Yuriy Malozovsky,Diola Bagayoko,Richard Inakpenu,Yacouba I Diakite,Lashounda Franklin,Anthony D Stewart

doi:10.4236/jmp.2017.812116

Abstract

We report details of our ab-initio, self-consistent density functional theory (DFT) calculations of electronic and related properties of wurtzite beryllium oxide (w-BeO). Our calculations were performed using a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO) formalism. Unlike previous DFT studies of BeO, the implementation of the Bagayoko, Zhao, and Williams (BZW) method, as enhanced by the work of Ekuma and Franklin (BZW-EF), ensures the full physical content of the results of our calculations, as per the derivation of DFT. We present our computed band gap, total and partial densities of states, and effective masses. Our direct band gap of 10.30 eV, reached by using the experimental lattice constants of a = 2.6979 Å and c = 4.3772 Å at room temperature, agrees very well the experimental values of 10.28 eV and 10.3 eV. The hybridization of O and Be p states in the upper valence bands, as per our calculated, partial densities of states, are in agreement with corresponding, experimental findings.

Highlights

Beryllium oxide, known as beryllia, has attracted much interest due to its current and potential applications
We report details of our ab-initio, self-consistent density functional theory (DFT) calculations of electronic and related properties of wurtzite beryllium oxide (w-BeO)
The DFT description of the electronic properties of w-BeO is provided by the band structure in Figure 1 below

Summary

Introduction

Known as beryllia, has attracted much interest due to its current and potential applications. The group led by Roessler [1] employed normal-incidence reflectance on a single crystal of w-BeO. They made their reflectance measurements at 300 K and near-normal incidence. Grundler and co-workers [5] performed energy loss measurements on amorphous and polycrystalline BeO thin films, applying 25 KeV electrons, and reported a band gap of 9.6 eV; we note that this result does not pertain to a bulk, single crystal w-BeO, the system under study here. The discrepancies between the experimental values reported for w-BeO, ranging from 10.28 to 10.63 eV, are likely due to the differences in growth conditions and the related quality of the samples and uncertainties associated with measurement techniques

Methods

Results

Discussion

Conclusion