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

TL;DR

This study uses first-principles calculations to analyze the structural and electronic properties of bulk and ultrathin layers of V2O5 and MoO3, highlighting the importance of specific functionals and layer thickness.

Contribution

It provides a detailed computational analysis of V2O5 and MoO3 layers, including optimal functionals and the effects of layer thickness on properties.

Findings

At least three layers are needed for bulk-like properties.

Specific DFT+U functionals accurately reproduce key properties.

Spin-orbit effects are marginal in these materials.

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.