Towards Multi-Scale Modeling of Carbon Nanotube Transistors

Multiscale simulation approaches are needed in order to address scientific and technological questions in the rapidly developing field of carbon nanotube electronics. In this paper, we describe an effort underway to develop a comprehensive capability for multiscale simulation of carbon nanotube electronics. We focus in this paper on one element of that hierarchy, the simulation of ballistic CNTFETs by self-consistently solving the Poisson and Schrodinger equations using the non-equilibrium Greens function (NEGF) formalism. The NEGF transport equation is solved at two levels: i) a semi-empirical atomistic level using the pz orbitals of carbon atoms as the basis, and ii) an atomistic mode space approach, which only treats a few subbands in the tube-circumferential direction while retaining an atomistic grid along the carrier transport direction. Simulation examples show that these approaches describe quantum transport effects in nanotube transistors. The paper concludes with a brief discussion of how these semi-empirical device level simulations can be connected to ab initio, continuum, and circuit level simulations in the multi-scale hierarchy

Multi‑scale simulations of two dimensional material based devices: the NanoTCAD ViDES suite

NanoTCAD ViDES (Versatile DEvice Simulator) is an open-source suite of computing codes aimed at assessing the operation and the performance of nanoelectronic devices. It has served the computational nanoelectronic community for almost two decades and it is freely available to researchers around the world in its website (http://vides.nanotcad.com), being employed in hundreds of works by many electronic device simulation groups worldwide. We revise the code structure and its main modules and we present the new features directed towards (i) multi-scale approaches exploiting ab-initio electron-structure calculations, aiming at the exploitation of new physics in electronic devices, (ii) the inclusion of arbitrary heterostructures of layered materials to devise original device architectures and operation, and (iii) the exploration of novel low-cost, green technologies in the mesoscopic scale, as, e.g. printed electronics.Università di Pisa within the CRUI-CAREERC PEP2D (contract No. 770047Italian Ministry of Education and Research (MIUR) in the framework of the FoReLab project (Departments of Excellence

Multi-scale approach to first-principles electron transport beyond 100 nm

Multi-scale computational approaches are important for studies of novel, low-dimensional electronic devices since they are able to capture the different length-scales involved in the device operation, and at the same time describe critical parts such as surfaces, defects, interfaces, gates, and applied bias, on a atomistic, quantum-chemical level. Here we present a multi-scale method which enables calculations of electronic currents in two-dimensional devices larger than 100 nm$^2$, where multiple perturbed regions described by density functional theory (DFT) are embedded into an extended unperturbed region described by a DFT-parametrized tight-binding model. We explain the details of the method, provide examples, and point out the main challenges regarding its practical implementation. Finally we apply it to study current propagation in pristine, defected and nanoporous graphene devices, injected by chemically accurate contacts simulating scanning tunneling microscopy probes