Transition Metal Oxides (TMOs) are widely used in electronic and optical applications due to their interesting electronic and optical properties, and TMOs such as MoO3 and V2O5 exhibit crystal phase-dependent structural and electronic properties. In this study, we analyzed the structural and electronic properties of bulk and slab/film structures of both crystalline and amorphous MoO3 using a multi-timescale approach. This approach combines classical molecular dynamics (MD) simulations and first-principles calculations and enables one to generate models of amorphous films with low-energy surfaces. Prior to the amorphous model design, we performed thickness calibration of the crystal MoO3 system, and the binding energy and work function analysis revealed that the (010) slab, with the thickness of 3-unit cells, represented a bulk-like crystal system. A simple interatomic force field designed for the crystalline system was tuned to produce amorphous models and the radial distribution functions (RDF) for these models were compared to the available experimental data. Our multi-timescale approach successfully predicted the amorphous model for the MoO3 system used in device applications.

Atomistic study of structural and electronic properties of amorphous MoO<sub>3</sub> films

ACS Spring 2022

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Atomistic study of structural and electronic properties of amorphous MoO3 films

Atomistic study of structural and electronic properties of amorphous MoO₃ films