Elastic anisotropy and electronic properties of Si3N4 under pressures

Elastic anisotropy and electronic properties of Si3N4 under pressures

First principles calculations are performed to systematically investigate the electronic structures, elastic, anisotropic and electronic properties of the monoclinic, tetragonal and orthorhombic structures of Si3N4 under pressure. Anisotropy studies show that three Si3N4 phases exhibit a large aniso...

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Main Authors: Qingyang Fan, Changchun Chai, Qun Wei, Peikun Zhou, Yintang Yang
Format: Article
Language:English
Published: AIP Publishing LLC 2016-08-01
Series:AIP Advances
Online Access:http://dx.doi.org/10.1063/1.4961117
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spelling doaj-7a84c5c62598462399605dc623b028092020-11-24T22:17:54ZengAIP Publishing LLCAIP Advances2158-32262016-08-0168085207085207-1210.1063/1.4961117029608ADVElastic anisotropy and electronic properties of Si3N4 under pressuresQingyang Fan0Changchun Chai1Qun Wei2Peikun Zhou3Yintang Yang4Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi’an 710071, PR ChinaKey Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi’an 710071, PR ChinaSchool of Physics and Optoelectronic Engineering, Xidian University, Xi’an 710071, PR ChinaFaculty of Science, University of Paris-Sud, Paris 91400, FranceKey Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi’an 710071, PR ChinaFirst principles calculations are performed to systematically investigate the electronic structures, elastic, anisotropic and electronic properties of the monoclinic, tetragonal and orthorhombic structures of Si3N4 under pressure. Anisotropy studies show that three Si3N4 phases exhibit a large anisotropy. Furthermore, using the HSE06 hybrid functional, the monoclinic, tetragonal and orthorhombic phases are found to be wide band-gap semiconductors. The pressure induced band gap direct-indirect transition is found for monoclinic Si3N4. The elastic modulus, compressional and shear wave velocities as well as Debye temperatures as a function of pressure in three Si3N4 phases are also investigated in detail.http://dx.doi.org/10.1063/1.4961117
collection DOAJ
language English
format Article
sources DOAJ
author Qingyang Fan
Changchun Chai
Qun Wei
Peikun Zhou
Yintang Yang
spellingShingle Qingyang Fan
Changchun Chai
Qun Wei
Peikun Zhou
Yintang Yang
Elastic anisotropy and electronic properties of Si3N4 under pressures
AIP Advances
author_facet Qingyang Fan
Changchun Chai
Qun Wei
Peikun Zhou
Yintang Yang
author_sort Qingyang Fan
title Elastic anisotropy and electronic properties of Si3N4 under pressures
title_short Elastic anisotropy and electronic properties of Si3N4 under pressures
title_full Elastic anisotropy and electronic properties of Si3N4 under pressures
title_fullStr Elastic anisotropy and electronic properties of Si3N4 under pressures
title_full_unstemmed Elastic anisotropy and electronic properties of Si3N4 under pressures
title_sort elastic anisotropy and electronic properties of si3n4 under pressures
publisher AIP Publishing LLC
series AIP Advances
issn 2158-3226
publishDate 2016-08-01
description First principles calculations are performed to systematically investigate the electronic structures, elastic, anisotropic and electronic properties of the monoclinic, tetragonal and orthorhombic structures of Si3N4 under pressure. Anisotropy studies show that three Si3N4 phases exhibit a large anisotropy. Furthermore, using the HSE06 hybrid functional, the monoclinic, tetragonal and orthorhombic phases are found to be wide band-gap semiconductors. The pressure induced band gap direct-indirect transition is found for monoclinic Si3N4. The elastic modulus, compressional and shear wave velocities as well as Debye temperatures as a function of pressure in three Si3N4 phases are also investigated in detail.
url http://dx.doi.org/10.1063/1.4961117
work_keys_str_mv AT qingyangfan elasticanisotropyandelectronicpropertiesofsi3n4underpressures
AT changchunchai elasticanisotropyandelectronicpropertiesofsi3n4underpressures
AT qunwei elasticanisotropyandelectronicpropertiesofsi3n4underpressures
AT peikunzhou elasticanisotropyandelectronicpropertiesofsi3n4underpressures
AT yintangyang elasticanisotropyandelectronicpropertiesofsi3n4underpressures
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