Multi-scale modeling of 2D GaSe FETs with strained channels

Abstract

Electronic devices based on bidimensional materials (2DMs) are the subject of an intense experimental research, that demands a tantamount theoretical activity. The latter must be hold up by a varied set of tools able to rationalize, explain and predict the operation principles of the devices. In the broad context of multi-scale computational nanoelectronics, there is currently a lack of simulation tools connecting atomistic descriptions with semi-classical mesoscopic device-level simulations and able to properly explain the performance of many state-of-the-art devices. To contribute to filling this gap we present a multi-scale approach that combines fine-level material calculations with a semi-classical drift-diffusion transport model. Its use is exemplified to assess 2DM-FET devices with strained channels, showing great potential to capture the changes in the crystal structure and their impact into the device performance. Interestingly, we verify the capability of strain in monolayer GaSe to enhance the conduction of one type of carrier, enabling the possibility to mimic the effect of chemical doping on 2D materials. These results illustrate the great potential of the proposed approach to connect levels of abstraction rarely connected before and thus contribute to the theoretical modeling of state-of-the-art 2DM-based devices.

Graphene BioFET sensors for SARS-CoV-2 detection: a multiscale simulation approach

“…Although a selectivity study would require a previous dedicated biochemical investigation of the relevant receptor-target pairs, we believe that the proposed platform constitutes a powerful tool to close the gap between the theoretical predictions and experimental selectivity measurements as it reduces the equivalence between molecules at the device computational level to those with similar electric charge distributions. In summary, we reported a multiscale approach that advances the state-of-the-art of computational tools for the study of biosensors, and which can be exploited in the design of future sensors, including, for example, the analysis of different 2DMs and oxides along with atomic level particularities of the material 47 or the assessment of the impact of the device geometry on its sensitivity. Moreover, the present study might serve as a basis for further detailed investigations, including the impact on the sensor response non-idealities like charge traps, 48 contact resistances, or defects in graphene.…”

Quasi-Fermi-Based Charge Transport Scheme for Device Simulation in Cryogenic, Wide Bandgap, and High-Voltage Applications

“…where F can be an exponential for Maxwell-Boltzmann distribution, a Fermi-integral for Fermi-Dirac distribution, or a numerical energy quadrature combining a distribution function and a density-of-states function [8]. In any case, while (1) is linear for a fixed potential, ( 2) is nonlinear on its own.…”

Quasi-Fermi-Based Charge Transport Scheme for Device Simulation in Cryogenic, Wide-Band-Gap, and High-Voltage Applications

“…where F can be an exponential for Maxwell-Boltzmann distribution, a Fermi-integral for Fermi-Dirac distribution, or a numerical energy quadrature combining a distribution function and a density-of-states function [8]. In any case, while (1) is linear for a fixed potential, ( 2) is nonlinear on its own.…”