Cálculo de primeros principios de las propiedades electrónicas y dieléctricas de λ-Ta2O5
Palabras clave:
Ta2O5, teoría de los funcionales de la densidad, PBEsol, HSE06, constante dieléctrica
Resumen
Ta2O5 es un semiconductor de gap-ancho el cual tiene interesantes aplicaciones en
comunicaciones en la región de las micro-ondas, principalmente está relacionado con la
fabricación de filtros y resonadores, donde su tamaño es inversamente proporcional a la
constante dieléctrica del material. Por este motivo, en este trabajo presentamos un estudio
teórico a partir de la teoría de los funcionales de la densidad (usando PBEsol y el híbrido
HSE06 para el funcional de intercambio-correlación) de las propiedades electrónicas y
dieléctricas del modelo ortorrómbico -Ta2O5. Aquí, encontramos que este modelo tiene un
gap directo de 2.09 y 3.7 eV con PBEsol y HSE06, respectivamente. Además, la constante
dieléctrica estática calculada es 51, en buen acuerdo con los valores reportados para otras
fases de este semiconductor.
Referencias bibliográficas
[1] M.-J. Lee et al., “A fast, high-endurance and scalable non-volatile memory device made from asymmetric Ta2O5−x/ Ta2O5−x bilayer structures,” Nat. Mater., vol. 10, no. 8, pp. 625–630, Aug. 2011.
[2] R. J. Cava, “Dielectric materials for applications in microwave communications,” J. Mater. Chem., vol. 11, no. 1, pp. 54–62, 2001.
[3] K. J. Kumar, N. R. C. Raju, and A. Subrahmanyam, “Properties of pulsed reactive DC magnetron sputtered tantalum oxide (Ta2O5) thin films for photocatalysis,” Surf. Coatings Technol., vol. 205, pp. S261–S264, Jul. 2011.
[4] S. Pérez-Walton, C. Valencia-Balvín, A. C. M. Padilha, G. M. Dalpian, and J. M. Osorio-Guillén, “A search for the ground state structure and the phase stability of tantalum pentoxide,” J. Phys. Condens. Matter, vol. 28, no. 3, p. 035801, Jan. 2016.
[5] L. A. Aleshina and S. V Loginova, “Rietveld analysis of X-ray diffraction pattern from β- Ta2O5 oxide,” Crystallogr. Reports, vol. 47, no. 3, pp. 415–419, May 2002.
[6] A. Fukumoto and K. Miwa, “Prediction of hexagonal Ta2O5 structure by first-principles calculations,” Phys. Rev. B, vol. 55, no. 17, pp. 11155–11160, May 1997.
[7] R. Ramprasad, “First principles study of oxygen vacancy defects in tantalum pentoxide,” J. Appl. Phys., vol. 94, no. 9, pp. 5609–5612, Nov. 2003.
[8] R. Nashed, W. M. I. Hassan, Y. Ismail, and N. K. Allam, “Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5),” Phys. Chem. Chem. Phys., vol. 15, no. 5, pp. 1352–1357, 2013.
[9] W. Andreoni and C. A. Pignedoli, “Ta2O5 polymorphs: Structural motifs and dielectric constant from first principles,” Appl. Phys. Lett., vol. 96, no. 6, p. 062901, Feb. 2010.
[10] S. H. Lee, J. Kim, S.-J. Kim, S. Kim, and G.-S. Park, “Hidden Structural Order in Orthorhombic Ta2O5,” Phys. Rev. Lett., vol. 110, no. 23, p. 235502, Jun. 2013.
[11] A. Otero-de-la-Roza and V. Luaña, “Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data,” Comput. Phys. Commun., vol. 182, no. 8, pp. 1708–1720, Aug. 2011.
[12] A. Otero-de-la-Roza, D. Abbasi-Pérez, and V. Luaña, “Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation,” Comput. Phys. Commun., vol. 182, no. 10, pp. 2232–2248, Oct. 2011.
[13] J. P. Perdew et al., “Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces,” Phys. Rev. Lett., vol. 100, no. 13, p. 136406, Apr. 2008.
[14] J. Heyd, G. E. Scuseria, and M. Ernzerhof, “Hybrid functionals based on a screened Coulomb potential,” J. Chem. Phys., vol. 118, no. 18, pp. 8207–8215, May 2003.
[15] J. Heyd, G. E. Scuseria, and M. Ernzerhof, “Erratum: ‘Hybrid functionals based on a screened Coulomb potential,” J. Chem. Phys., vol. 124, no. 21, p. 219906, Jun. 2006.
[16] P. E. Blöchl, “Projector augmented-wave method,” Phys. Rev. B, vol. 50, no. 24, pp. 17953–17979, Dec. 1994.
[17] G. Kresse and D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method,” Phys. Rev. B, vol. 59, no. 3, pp. 1758–1775, Jan. 1999.
[18] G. Kresse and J. Furthmüller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Phys. Rev. B, vol. 54, no. 16, pp. 11169–11186, Oct. 1996.
[19] M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, “Linear optical properties in the projector-augmented wave methodology,” Phys. Rev. B, vol. 73, no. 4, p. 045112, Jan. 2006.
[20] S. Pérez-Walton, C. Valencia-Balvín, G. M. Dalpian, and J. M. Osorio-Guillén, “Electronic, dielectric, and optical properties of the B phase of niobium pentoxide and tantalum pentoxide by first-principles calculations,” Phys. status solidi, vol. 250, no. 8, pp. 1644–1650, Aug. 2013.
[21] I. E. Wachs, Y. Chen, J.-M. Jehng, L. E. Briand, and T. Tanaka, “Molecular structure and reactivity of the Group V metal oxides,” Catal. Today, vol. 78, no. 1–4, pp. 13–24, Feb. 2003.
[22] S. Clima et al., “Dielectric Response of Ta2O5, NbTaO5 and Nb2O5 from First-Principles Investigations,” in ECS Transactions, 2009, vol. 19, pp. 729–737.
[23] D.-X. Zhang et al., “Thickness-dependence of optical constants for Ta2O5 ultrathin films,” Appl. Phys. A, vol. 108, no. 4, pp. 975–979, Sep. 2012
[2] R. J. Cava, “Dielectric materials for applications in microwave communications,” J. Mater. Chem., vol. 11, no. 1, pp. 54–62, 2001.
[3] K. J. Kumar, N. R. C. Raju, and A. Subrahmanyam, “Properties of pulsed reactive DC magnetron sputtered tantalum oxide (Ta2O5) thin films for photocatalysis,” Surf. Coatings Technol., vol. 205, pp. S261–S264, Jul. 2011.
[4] S. Pérez-Walton, C. Valencia-Balvín, A. C. M. Padilha, G. M. Dalpian, and J. M. Osorio-Guillén, “A search for the ground state structure and the phase stability of tantalum pentoxide,” J. Phys. Condens. Matter, vol. 28, no. 3, p. 035801, Jan. 2016.
[5] L. A. Aleshina and S. V Loginova, “Rietveld analysis of X-ray diffraction pattern from β- Ta2O5 oxide,” Crystallogr. Reports, vol. 47, no. 3, pp. 415–419, May 2002.
[6] A. Fukumoto and K. Miwa, “Prediction of hexagonal Ta2O5 structure by first-principles calculations,” Phys. Rev. B, vol. 55, no. 17, pp. 11155–11160, May 1997.
[7] R. Ramprasad, “First principles study of oxygen vacancy defects in tantalum pentoxide,” J. Appl. Phys., vol. 94, no. 9, pp. 5609–5612, Nov. 2003.
[8] R. Nashed, W. M. I. Hassan, Y. Ismail, and N. K. Allam, “Unravelling the interplay of crystal structure and electronic band structure of tantalum oxide (Ta2O5),” Phys. Chem. Chem. Phys., vol. 15, no. 5, pp. 1352–1357, 2013.
[9] W. Andreoni and C. A. Pignedoli, “Ta2O5 polymorphs: Structural motifs and dielectric constant from first principles,” Appl. Phys. Lett., vol. 96, no. 6, p. 062901, Feb. 2010.
[10] S. H. Lee, J. Kim, S.-J. Kim, S. Kim, and G.-S. Park, “Hidden Structural Order in Orthorhombic Ta2O5,” Phys. Rev. Lett., vol. 110, no. 23, p. 235502, Jun. 2013.
[11] A. Otero-de-la-Roza and V. Luaña, “Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data,” Comput. Phys. Commun., vol. 182, no. 8, pp. 1708–1720, Aug. 2011.
[12] A. Otero-de-la-Roza, D. Abbasi-Pérez, and V. Luaña, “Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation,” Comput. Phys. Commun., vol. 182, no. 10, pp. 2232–2248, Oct. 2011.
[13] J. P. Perdew et al., “Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces,” Phys. Rev. Lett., vol. 100, no. 13, p. 136406, Apr. 2008.
[14] J. Heyd, G. E. Scuseria, and M. Ernzerhof, “Hybrid functionals based on a screened Coulomb potential,” J. Chem. Phys., vol. 118, no. 18, pp. 8207–8215, May 2003.
[15] J. Heyd, G. E. Scuseria, and M. Ernzerhof, “Erratum: ‘Hybrid functionals based on a screened Coulomb potential,” J. Chem. Phys., vol. 124, no. 21, p. 219906, Jun. 2006.
[16] P. E. Blöchl, “Projector augmented-wave method,” Phys. Rev. B, vol. 50, no. 24, pp. 17953–17979, Dec. 1994.
[17] G. Kresse and D. Joubert, “From ultrasoft pseudopotentials to the projector augmented-wave method,” Phys. Rev. B, vol. 59, no. 3, pp. 1758–1775, Jan. 1999.
[18] G. Kresse and J. Furthmüller, “Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set,” Phys. Rev. B, vol. 54, no. 16, pp. 11169–11186, Oct. 1996.
[19] M. Gajdoš, K. Hummer, G. Kresse, J. Furthmüller, and F. Bechstedt, “Linear optical properties in the projector-augmented wave methodology,” Phys. Rev. B, vol. 73, no. 4, p. 045112, Jan. 2006.
[20] S. Pérez-Walton, C. Valencia-Balvín, G. M. Dalpian, and J. M. Osorio-Guillén, “Electronic, dielectric, and optical properties of the B phase of niobium pentoxide and tantalum pentoxide by first-principles calculations,” Phys. status solidi, vol. 250, no. 8, pp. 1644–1650, Aug. 2013.
[21] I. E. Wachs, Y. Chen, J.-M. Jehng, L. E. Briand, and T. Tanaka, “Molecular structure and reactivity of the Group V metal oxides,” Catal. Today, vol. 78, no. 1–4, pp. 13–24, Feb. 2003.
[22] S. Clima et al., “Dielectric Response of Ta2O5, NbTaO5 and Nb2O5 from First-Principles Investigations,” in ECS Transactions, 2009, vol. 19, pp. 729–737.
[23] D.-X. Zhang et al., “Thickness-dependence of optical constants for Ta2O5 ultrathin films,” Appl. Phys. A, vol. 108, no. 4, pp. 975–979, Sep. 2012
Cómo citar
[1]
C. Valencia-Balvín, S. Pérez-Walton, y J. M. Osorio-Guillén, «Cálculo de primeros principios de las propiedades electrónicas y dieléctricas de λ-Ta2O5», TecnoL., vol. 21, n.º 43, pp. 43–52, sep. 2018.
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Publicado
2018-09-14
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