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

E. KUTLU1,* , P. NARİN1, G. ATMACA1, B. SARIKAVAK-LİŞESİVDİN1, S. BORA LİŞESİVDİN1, E. ÖZBAY2,3,4

Affiliation

  1. Departmant of Physics, Faculty of Science, Gazi University, Teknikokullar, 06500 Ankara, Turkey
  2. Nanotechnology Research Center, Bilkent University, Bilkent, 06800 Ankara, Turkey
  3. Department of Physics, Bilkent University, Bilkent, 06800 Ankara, Turkey
  4. Department of Electrical and Electronics Engineering, Bilkent University, Bilkent, 06800 Ankara, Turkey

Abstract

The β-Si3N4 crystals are widely used in industrial and electronics areas. Therefore, β-Si3N4 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-Si3N4 crystals, such as band structures, densities of states, binding energies, and formation energies were investigated. We identified that the band gap of the β-Si3N4 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..

Keywords

DFT, β-Si3N4, Electronic structure, Formation energy, Impurity.

Submitted at: Nov. 26, 2015
Accepted at: April 6, 2017

Citation

E. KUTLU, P. NARİN, G. ATMACA, B. SARIKAVAK-LİŞESİVDİN, S. BORA LİŞESİVDİN, E. ÖZBAY, Electronic structure of β-Si3N4 crystals with substitutional icosagen group impurities, Journal of Optoelectronics and Advanced Materials Vol. 19, Iss. 3-4, pp. 278-282 (2017)