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E. KUTLU1,* , P. NARİN1, G. ATMACA1, B. SARIKAVAK-LİŞESİVDİN1, S. BORA LİŞESİVDİN1, E. ÖZBAY2,3,4
- Departmant of Physics, Faculty of Science, Gazi University, Teknikokullar, 06500 Ankara, Turkey
- Nanotechnology Research Center, Bilkent University, Bilkent, 06800 Ankara, Turkey
- Department of Physics, Bilkent University, Bilkent, 06800 Ankara, Turkey
- Department of Electrical and Electronics Engineering, Bilkent University, Bilkent, 06800 Ankara, Turkey
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..
DFT, β-Si3N4, Electronic structure, Formation energy, Impurity.
Submitted at: Nov. 26, 2015
Accepted at: April 6, 2017
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)
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