An atom-to-circuit modeling approach to all-2D metal–insulator–semiconductor field-effect transistors

Abstract Vertical stacking of heterogeneous two-dimensional (2D) materials has received considerable attention for nanoelectronic applications. In the semiconductor industry, however, the process of integration for any new material is expensive and complex. Thus, first principles-based models that enable systematic performance evaluation of emerging 2D materials at device and circuit level are in great demand. Here, we propose an ‘atom-to-circuit’ modeling framework for all-2D MISFET (metal–insulator–semiconductor field-effect transistor), which has recently been conceived by vertically stacking semiconducting transition metal dichalcogenide (e.g., MoS₂), insulating hexagonal boron nitride and semi-metallic graphene. In a multi-scale modeling approach, we start with the development of a first principles-based atomistic model to study fundamental electronic properties and charge transfer at the atomic level. The energy band-structure obtained is then used to develop a physics-based compact device model to assess transistor characteristics. Finally, the models are implemented in a circuit simulator to facilitate design and simulation of integrated circuits. Since the proposed modeling framework translates atomic level phenomena (e.g., band-gap opening in graphene or introduction of semiconductor doping) to a circuit performance metric (e.g., frequency of a ring oscillator), it may provide solutions for the application and optimization of new materials.