Resumo

RAHIM-GARZON, G. Patricia Abdel; RODRIGUEZ-MARTINEZ, Jairo Arbey; MORENO-ARMENTA, María Guadalupe  e  ESPITIA-RICO, Miguel José. First-principles calculations of the structural and electronics properties of YInN alloy. Dyna rev.fac.nac.minas [online]. 2021, vol.88, n.217, pp.50-57.  Epub 09-Nov-2021. ISSN 0012-7353.  https://doi.org/10.15446/dyna.v88n217.88374.

We study the structural and electronic properties of YxIn1-xN in the concentrations x = 0, ¼, ½, –, and 1 in the B1, B2, B3, and B4 structures. The calculations show that for Y0.75In0.25N, the B1 structure is the most energetically favorable. It was determined that between 0<x<~0.12 in the (1×1×2) supercell, the most energetically stable structure is the B3 phase. Additionally, between ~0.12<x<~0.6 concentrations x of yttrium, the compound is most energetically favorable in the B4 phase. Technical data that are in agreement with these results were recently reported by other authors. Finally, between 0.6~<x<1, the most stable phase is B1. Additionally, there is no phase transition between the four structures considered. The DOS and band structure showed that Y0.75In0.25N in the B1 and B3 phases exhibits semiconductor behavior, with a direct gap of ~0.6 eV and ~0.7 eV, respectively, while Y0.75In0.25N in the B4 phase has an indirect one of ~0.8 eV.

Palavras-chave : DFT; Y_xIn_1-xN; supercell: semiconductor; energy gap.

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