The structural and electronic properties of bulk and ultrathin films of V 2 O 5 and MoO 3 layered oxides have been studied with first-principles density functional theory calculations including Van der Waals dispersion corrections. The U parameter in the DFT + U approach has been determined in order to properly reproduce geometry, band-gap, macroscopic dielectric constant, and formation enthalpies of the two materials. The mono-, and multi-layers are cleaved along the 〈0 0 1〉 and 〈0 1 0〉 stable crystallographic orientations for V 2 O 5 and MoO 3 , respectively. Three layers are needed in order to recover bulk-like properties of V 2 O 5 and MoO 3 . Spin-orbit effects have been incorporated in our simulations, and they result in marginal effects (∼20–30 meV) on the electronic band-gap of V 2 O 5 and a more pronounced (∼200 meV) effect on the band gap of bulk MoO 3 . We also discuss the importance of including local field effects for the reproduction of the anisotropy of the dielectric constant, which reflects the crystal structure of these materials

Das, T., Tosoni, S., Pacchioni, G. (2019). Structural and electronic properties of bulk and ultrathin layers of V 2 O 5 and MoO 3. COMPUTATIONAL MATERIALS SCIENCE, 163, 230-240 [10.1016/j.commatsci.2019.03.027].

Structural and electronic properties of bulk and ultrathin layers of V 2 O 5 and MoO 3

Das, T;Tosoni, S;Pacchioni, G
2019

Abstract

The structural and electronic properties of bulk and ultrathin films of V 2 O 5 and MoO 3 layered oxides have been studied with first-principles density functional theory calculations including Van der Waals dispersion corrections. The U parameter in the DFT + U approach has been determined in order to properly reproduce geometry, band-gap, macroscopic dielectric constant, and formation enthalpies of the two materials. The mono-, and multi-layers are cleaved along the 〈0 0 1〉 and 〈0 1 0〉 stable crystallographic orientations for V 2 O 5 and MoO 3 , respectively. Three layers are needed in order to recover bulk-like properties of V 2 O 5 and MoO 3 . Spin-orbit effects have been incorporated in our simulations, and they result in marginal effects (∼20–30 meV) on the electronic band-gap of V 2 O 5 and a more pronounced (∼200 meV) effect on the band gap of bulk MoO 3 . We also discuss the importance of including local field effects for the reproduction of the anisotropy of the dielectric constant, which reflects the crystal structure of these materials
Articolo in rivista - Articolo scientifico
Band gap; Density functional theory; Dielectric constant; Exfoliation energy; Layered oxides; MoO ; 3; Thermochemistry; V ; 2; O ; 5
English
2019
163
230
240
none
Das, T., Tosoni, S., Pacchioni, G. (2019). Structural and electronic properties of bulk and ultrathin layers of V 2 O 5 and MoO 3. COMPUTATIONAL MATERIALS SCIENCE, 163, 230-240 [10.1016/j.commatsci.2019.03.027].
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/10281/260100
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