First principles calculations of the electronic and dielectric properties of λ-Ta2O5
Journal Title: TecnoLógicas - Year 2018, Vol 21, Issue 43
Abstract
Ta2O5 is a wide-bandgap semiconductor that offers interesting applications in microwave 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 -Ta2O5. 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.
Authors and Affiliations
Camilo Valencia-Balvín, Santiago Pérez-Walton, Jorge M. Osorio-Guillén
Keywords
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