Electronic structure of b-Si3N4 crystals with substitutional icosagen group impurities

Narin P. , Kutlu E., Atmaca G., Sarikavak-Lisesivdin B., Lısesıvdın S. B. , Özbay E.

Journal Of Optoelectronics And Advanced Materials, vol.19, no.34, pp.278-282, 2017 (Journal Indexed in SCI)

  • Publication Type: Article / Article
  • Volume: 19 Issue: 34
  • Publication Date: 2017
  • Title of Journal : Journal Of Optoelectronics And Advanced Materials
  • Page Numbers: pp.278-282


The  β-Si 3 N 4   crystals  are  widely  used  in  industrial  and  electronics  areas.  Therefore,  β-Si 3 N 4   has  drawn  the  attention  of researchers  for  many  years.  In  this  study,  effects  of  icosagen  group  impurity  atoms  in  the  IIIA  group  on  the  electronic properties of the β-Si3N4  crystal were analyzed by using the density functional theory. As a result of these analyses, it was determined that the electronic properties of the crystal change significantly. Basic electronic characteristics for pure β-Si3N4 crystal and icosagen group impurity β-Si 3 N 4  crystals, such as band structures, densities of states, binding energies, and formation energies were investigated. We identified that the band gap of the β-Si 3 N 4  crystal was affected significantly by the impurity,  and  this  change  was  varying  linearly  in  line  with  the  formation  energy  for  the  impurity  cases.  As  a  result  of calculations, the Al-impurity was found to be the lowest-energy impurity state.