Abstract

VALENCIA-BALVIN, Camilo; PEREZ-WALTON, Santiago  and  OSORIO-GUILLEN, Jorge M.. First principles calculations of the electronic and dielectric properties of λ-Ta ₂ O ₅. TecnoL. [online]. 2018, vol.21, n.43, pp.43-52. ISSN 0123-7799.  https://doi.org/10.22430/22565337.1064.

Ta2O5 is a wide-bandgap semiconductor that offers interesting applications in micro-wave communications, mainly related to the manufacture of filters and resonators whose size is inversely proportional to the dielectric constant of the material. For that reason, in this work we present a theoretical study, based on density functional theory (using PBEsol and hybrid HSE06 exchange-correlation functionals), of the electronic and dielectric properties of the orthorhombic model λΤa2O5 We found that this model has a direct gap of 2.09 and 3.7 eV with PBEsol and HSE06, respectively. Furthermore, the calculated static dielectric constant, 51, is in good agreement with the reported values of other phases of this semiconductor.

Keywords : Ta₂O₅; density functional theory; PBEsol; HSE06; dielectric constant..

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