Soft Matter and Complex Systems Seminar

Since 2010, when the Nobel prize was awarded for exfoliation and measuring electric properties of graphene, two-dimensional (2D) materials have garnered significant attention from scientific and technological communities. This is, in part, due to their unique optoelectronic properties and the wide range of potential applications they offer in numerous fields. Moreover, their properties can be easily tuned by external and configurational factors. Up to now, dozens of 2D materials and structures have been synthesized and characterized. Among them, MXenes, transition metal dichalcogenides and 2D magnets are particularly attractive for computation and memory devices.
Fundamental properties of materials can be accurately described and predicted by first principles calculations. They also provide the input parameters for simulation of realistic devices within effective models. I will introduce the basic elements of Density Functional Theory (DFT), in the context of optoelectronic features of 2D materials.
I will present how first principles calculations, within DFT, can support interpretation of optical measurements and predict new 2D materials and structures, on the examples of transition metal dichalcogenides, monochalcogenides, thiophosphates, newly discovered MA2Z4 compounds and their heterostructures. I will show how DFT can quantitatively explain their optoeletronic properties under mechanical strain, pressure and external magnetic field. Finally, I will present an outlook of my research on magnetooptical properties of 2D materials.