Ab initio investigations of the strontium gallium nitride ternaries Sr 3GaN3 and Sr6GaN5: Promising materials for optoelectronic

Handle URI:
http://hdl.handle.net/10754/562776
Title:
Ab initio investigations of the strontium gallium nitride ternaries Sr 3GaN3 and Sr6GaN5: Promising materials for optoelectronic
Authors:
Goumri-Said, Souraya; Ozisik, Haci; DeligÖz, Engin; Kanoun, Mohammed
Abstract:
Sr3GaN3 and Sr6GaN5 could be promising potential materials for applications in the microelectronics, optoelectronics and coating materials areas of research. We studied in detail their structural, elastic, electronic, optical as well as the vibrational properties, by means of density functional theory framework. Both of these ternaries are semiconductors, where Sr3GaN3 exhibits a small indirect gap whereas Sr6GaN5 has a large direct gap. Indeed, their optical properties are reported for radiation up to 40 eV. Charge densities contours, Hirshfeld and Mulliken populations, are reported to investigate the role of each element in the bonding. From the mechanical properties calculation, it is found that Sr6GaN5 is harder than Sr3GaN3, and the latter is more anisotropic than the former. The phonon dispersion relation, density of phonon states and the vibrational stability are reported from the density functional perturbation theory calculations. © 2013 IOP Publishing Ltd.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)
Publisher:
IOP Publishing
Journal:
Semiconductor Science and Technology
Issue Date:
31-May-2013
DOI:
10.1088/0268-1242/28/8/085005
Type:
Article
ISSN:
02681242
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; KAUST Catalysis Center (KCC)

Full metadata record

DC FieldValue Language
dc.contributor.authorGoumri-Said, Sourayaen
dc.contributor.authorOzisik, Hacien
dc.contributor.authorDeligÖz, Enginen
dc.contributor.authorKanoun, Mohammeden
dc.date.accessioned2015-08-03T11:05:17Zen
dc.date.available2015-08-03T11:05:17Zen
dc.date.issued2013-05-31en
dc.identifier.issn02681242en
dc.identifier.doi10.1088/0268-1242/28/8/085005en
dc.identifier.urihttp://hdl.handle.net/10754/562776en
dc.description.abstractSr3GaN3 and Sr6GaN5 could be promising potential materials for applications in the microelectronics, optoelectronics and coating materials areas of research. We studied in detail their structural, elastic, electronic, optical as well as the vibrational properties, by means of density functional theory framework. Both of these ternaries are semiconductors, where Sr3GaN3 exhibits a small indirect gap whereas Sr6GaN5 has a large direct gap. Indeed, their optical properties are reported for radiation up to 40 eV. Charge densities contours, Hirshfeld and Mulliken populations, are reported to investigate the role of each element in the bonding. From the mechanical properties calculation, it is found that Sr6GaN5 is harder than Sr3GaN3, and the latter is more anisotropic than the former. The phonon dispersion relation, density of phonon states and the vibrational stability are reported from the density functional perturbation theory calculations. © 2013 IOP Publishing Ltd.en
dc.publisherIOP Publishingen
dc.titleAb initio investigations of the strontium gallium nitride ternaries Sr 3GaN3 and Sr6GaN5: Promising materials for optoelectronicen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentKAUST Catalysis Center (KCC)en
dc.identifier.journalSemiconductor Science and Technologyen
dc.contributor.institutionFaculty of Education, Department of Computer and Instructional Technologies Teaching, Aksaray University, Aksaray 68100, Turkeyen
dc.contributor.institutionDepartment of Physics, Aksaray University, Aksaray 68100, Turkeyen
kaust.authorGoumri-Said, Sourayaen
kaust.authorKanoun, Mohammeden
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