Electronic and magnetic properties of Al doped (w−BN) with intrinsic vacancy. (March 2019)

• Record Type: Journal Article
• Authors: Ahmoum, H.; Boughrara, M.; Kerouad, M.
• Is Part Of: Superlattices and microstructures. Volume 127(2019)
• Page Start: 186
• Page End: 190
• Publication Date: 2019-03
• Subjects: First principles study -- Al doped BN -- Electronic structure -- Magnetic properties -- Nitrogen vacancies -- LED's; Superlattices as materials -- Periodicals; Microstructure -- Periodicals; Semiconductors -- Periodicals; Superréseaux -- Périodiques; Microstructure (Physique) -- Périodiques; Semiconducteurs -- Périodiques; 621.38152
• DOI: 10.1016/j.spmi.2017.11.055
• Languages: English
• ISSNs: 0749-6036

Abstract

Abstract: In this paper, four types of compounds are considered: ideal wurtzite ( B N ), N vacancies in B N ( B N − V N ), A l doped ideal B N ( A l : B N ) and A l doped B N with N vacancies( A l : B N − V N ). The structural, electronic and magnetic properties are calculated by using the density functional theory (DFT) based on the generalized gradient approximation implemented in Quantum-Espresso code. Our results show that the nitrogen vacancies and the aliminium impurities are responsible of the magnetic properties in these compounds. We have also found that aluminium impurities have a remarkable effect on the optical band gap. Our results are in good agreement with experimental and other theoretical studies. We can conclude from this study, that this material can be used as diluted magnetic semiconductors. Highlights: The DFT method has been used to study the Al doped (w−BN). The lattice parameters increase with the incorporation of Al in the BN supercell. The Al impurities decrease the value of the band gap. Al and N vacancy induce magnetic properties.