We study nanomaterials with a high degree of disorder and complex elemental composition caused by a large concentration of vacancies, defects, or impurities.
Disordered nanomaterials often exhibit unique and more fascinating properties than their idealized stoichiometric counterparts, nevertheless their distinct architecture represent a challenge during their design and optimization. We approach this problem by combining experimental methods, atomistic simulations, and material informatics to boost the understanding and subsequent discovery of new nanomaterials.
Disordered, defective and non-stoichiometric nanomaterials can be produced by chemical vapour deposition, hydrothermal methods, plasma spray pyrolysis, and others. These materials exhibit alterations in their atomic structure that leads to substantial changes in oxidation states, local coordination environment, and lattice disorder, often resulting in unique and fascinating properties.
We use a combinatory approach of experiment and theory to overcome the difficulty found during the materials design. Our experimental work involves the development of synthesis routes to produce highly defective and disordered nanomaterials as powders, films, or composites, by using non-equilibrium synthesis techniques such solid-state microwave-assisted synthesis, solution precursor plasma spray pyrolysis, and suspension plasma spraying. The atomic configuration, electronic structure, and physical and chemical properties are investigated by theoretical computations using density functional theory and reactive molecular dynamics. This multiscale approach allows to understand materials at different length scales from the atomic level up to the macroscopic world.
Our research leads to a better understanding of materials whose crystal structure is not well-defined, and our results can be applied to design, for example, efficient thermoelectric materials, thermal barriers, catalysts, and functional coatings.