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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	13.222552

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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