Electronic and transport properties of 2D materials from first-principles calculations

Orateur : Blanca BIEL (Nanoelectronics Research Group – Universidad de Granada, Spain)

Two dimensional (2D) materials, such as graphene and single-layer transition metal dichalcogenides (TMDC), offer exciting possibilities to solve some of the most urgent problems in future nanoelectronics, like low-power consumption and affordable flexible devices. However, the ultimate scaling of such materials makes it mandatory the ir investigation by means of atomistic tools that take into account quantum effects at the atomic scale. In this talk, I will present some of my work combining the ab initio (DFT-based) and Non Equilibrium Green’s Functions formalisms to address the issue of charge transport in 2D nanostructures, in particular graphene nanoribbons and single-layer MoS2, and how to extract from them relevant parameters for device simulation such as effective masses or tight-binding parametrizations.

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