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arXiv · 1812.02441

Structural and electronic properties of V$_2$O$_5$ and MoO$_3$ bulk and ultrathin layers

Tilak Das·Sergio Tosoni·Gianfranco Pacchioni
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Abstract

The structural and electronic properties of bulk, monolayer 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. Specific DFT+U functionals have been tested in order to properly reproduce geometry, band-gap, static dielectric constant, and formational enthalpies of the two materials. The mono-, and multi-layers are cleaved along the <001> and <010> stable crystallographic orientations for V2O5 and MoO3, respectively. At least three layers are needed for both materials in order to recover bulk-like properties. Spin-orbit effects have been incorporated in our prediction, but they show marginal effects.

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Tilak Das, Sergio Tosoni, Gianfranco Pacchioni. 2018-12-06. Structural and electronic properties of V$_2$O$_5$ and MoO$_3$ bulk and ultrathin layers. https://arxiv.org/abs/1812.02441

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