Frontiers in ab-initio simulations of nanoscale electron devices

Short CV :
Marco PALA received the physics degree and the PhD in electronical engineering from the University of Pisa, Italy in 2000 and 2004, respectively. From 2004 to 2005 he was post-doc at CEA-LETI, Grenoble, France. He joined the CNRS as research scientist in 2005 at IMEP-LAHC, Grenoble. From 2016 to 2023 he was with the Centre for Nanoscience and Nanotechnology (C2N), Palaiseau, France, where he was the leader of the computational electronics group. From 2023 he is professor at the University of Udine, Italy. His main research interests concern the electronic and transport properties of nanoscale devices. Recently, he worked on quantum transport calculations based on ab-initio methods to assess the use of new materials in nanoelectronics. He is co-author of 99 papers in peer-reviewed journals and 53 proceedings in international conferences.

Abstract :
Addressing accurate simulations of transport properties of nanoscale devices requires to consider physical models including quantum mechanical effects as well as phonon scattering and spatial fluctuations due to non-ideal surfaces and defects. Self-consistent quantum simulations based on the non-equilibrium Green’s function formalism have been extensively used for this purpose during the last years. This talk will briefly discuss the theory and application of a first-principles transport methodology employing a basis set composed of the Bloch functions will be introduced. Such an approach enables full ab-initio quantum transport calculations with a reasonable computational cost and permits to address self-consistent simulations of nanoscale devices based on novel 2D materials and their heterostructures.