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

Souraya Goumri-Said, Haci Ozisik, Engin DeligÖz, Mohammed Kanoun

Research output: Contribution to journalArticlepeer-review

5 Scopus citations

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.
Original languageEnglish (US)
Pages (from-to)085005
JournalSemiconductor Science and Technology
Volume28
Issue number8
DOIs
StatePublished - May 31 2013

ASJC Scopus subject areas

  • Materials Chemistry
  • Electronic, Optical and Magnetic Materials
  • Electrical and Electronic Engineering
  • Condensed Matter Physics

Fingerprint Dive into the research topics of 'Ab initio investigations of the strontium gallium nitride ternaries Sr 3GaN3 and Sr6GaN5: Promising materials for optoelectronic'. Together they form a unique fingerprint.

Cite this