doc. Antonio Cammarata, Ph.D.

The access to advanced atomistic simulations allows to model material responses to external stimuli or to design new materials with target functionalities. The PhD fellow will study the atomic scale interactions in materials used in technological applications, by exploiting numerical simulations based on classical and/or quantum mechanics. The study will be tied to the topic of running grant projects whenever available, in order to maximize the impact of the PhD fellow's results in a broad technological context. Simulation packages and visualization softwares will be used. The outcomes of the study will serve as guidelines to interpret experimental data or to design new materials with target purposes.

Transition metal dichalcogenides (TMDs) semiconductors with direct bandgap are suitable for use in optoelectronic devices such as LEDs and solar cells. Optimized optically active centers (functional units derived from few-layers of 2D [in]organic heterostructures), able to convert incoming photons into free electrons, can be thought as embedded into an active conductive matrix which drives the generated photoelectrons towards an external circuit. Using advanced ab-initio-based techniques, bandgap tunability will be investigated, in order to ultimately design novel TMD-based solar cells.

The recent and fast growth of electronic miniaturization called for the development of power nanogenerators which can harvest energy from the environment. Layered transition metal dichalcogenides (TMDs) are promising candidate materials for nanogenerators (NGs) with high efficiency. The focus of this study will be on the atomic level phenomena directing the charge current formation in layered TMD-based NGs under mechanical stimuli. Advanced ab-initio-based techniques will be used in order to provide experimental guidelines on how to design efficient NG devices by formulating predictive paradigms of the charge generation and diffusion.

Lattice dynamics determine energy transfer across any material and its response to external stimuli. Advanced ab initio techniques will be used to study the electro-structural features which govern such transfer, with the aim to finely control heat diffusion, energy dissipation and layer exfoliation of self-lubricant transition metal dichalcogenides (TMD), and ultimately design new tribological TMD-based materials.