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On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT

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Main Authors: Souraya, Goumri-Said, Kanoun-Bouayed, Nawel, Ali Husain, Reshak, Prof. Dr., Mohammed Benali, Kanoun
Other Authors: Souraya.Goumri-Said@kaust.edu.sa
Format: Article
Language:English
Published: Elsevier B.V. 2012
Subjects:
DFT and DFPT methods
Optical and electronic properties
Elastic constants
Phonons
Thermodynamic properties
Online Access:http://dspace.unimap.edu.my/xmlui/handle/123456789/21574
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spelling my.unimap-215742012-11-01T08:42:21Z On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT Souraya, Goumri-Said Kanoun-Bouayed, Nawel Ali Husain, Reshak, Prof. Dr. Mohammed Benali, Kanoun Souraya.Goumri-Said@kaust.edu.sa DFT and DFPT methods Optical and electronic properties Elastic constants Phonons Thermodynamic properties Link to publisher's homepage at http://www.elsevier.com/ Electronic structure, bonding and optical properties of the orthorhombic oxynitrides Si2N2O and Ge2N2O are studied using the density function theory as implemented in pseudo-potential plane wave and fullpotential (linearized) augmented plane wave plus local orbitals methods. Generalized gradient approximation is employed in order to determine the band gap energy. Indeed, the Si2N2O exhibits a large direct gap whereas Ge2N2O have an indirect one. Bonding is analyzed via the charge densities and Mulliken population, where the role of oxygen is investigated. The analysis of the elastic constants show the mechanical stability of both oxynitrides. Their bulk and shear modulus are slightly smaller than those reported on nitrides semiconductors due to the oxygen presence. The optical properties, namely the dielectric function, optical reflectivity, refractive index and electron energy loss, are reported for radiation up to 30 eV. The phonon dispersion relation, zone-center optical mode frequency, density of phonon states are calculated using the density functional perturbed theory. Thermodynamic properties of Si2N2O and Ge2N2O, such as heat capacity and Debye temperature, are given for reference. Our study suggests that Si2N2O and Ge2N2O could be a promising potential materials for applications in the microelectronics and optoelectronics areas of research. 2012-11-01T08:42:21Z 2012-11-01T08:42:21Z 2012-02 Article Computational Materials Science, vol. 53 (1), 2012, pages 158–168 0927-0256 http://www.sciencedirect.com/science/article/pii/S0927025611005295# http://hdl.handle.net/123456789/21574 en Elsevier B.V.
institution Universiti Malaysia Perlis
building UniMAP Library
collection Institutional Repository
continent Asia
country Malaysia
content_provider Universiti Malaysia Perlis
content_source UniMAP Library Digital Repository
url_provider http://dspace.unimap.edu.my/
language English
topic DFT and DFPT methods
Optical and electronic properties
Elastic constants
Phonons
Thermodynamic properties
spellingShingle DFT and DFPT methods
Optical and electronic properties
Elastic constants
Phonons
Thermodynamic properties
Souraya, Goumri-Said
Kanoun-Bouayed, Nawel
Ali Husain, Reshak, Prof. Dr.
Mohammed Benali, Kanoun
On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT
description Link to publisher's homepage at http://www.elsevier.com/
author2 Souraya.Goumri-Said@kaust.edu.sa
author_facet Souraya.Goumri-Said@kaust.edu.sa
Souraya, Goumri-Said
Kanoun-Bouayed, Nawel
Ali Husain, Reshak, Prof. Dr.
Mohammed Benali, Kanoun
format Article
author Souraya, Goumri-Said
Kanoun-Bouayed, Nawel
Ali Husain, Reshak, Prof. Dr.
Mohammed Benali, Kanoun
author_sort Souraya, Goumri-Said
title On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT
title_short On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT
title_full On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT
title_fullStr On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT
title_full_unstemmed On the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from DFT and DFPT
title_sort on the electronic nature of silicon and germanium based oxynitrides and their related mechanical, optical and vibrational properties as obtained from dft and dfpt
publisher Elsevier B.V.
publishDate 2012
url http://dspace.unimap.edu.my/xmlui/handle/123456789/21574
_version_ 1643793435184857088
score 13.214268

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