Multiscale Simulation of 2D Material-Based Homo-and Heterostructure FET: A Material-to-Circuit Approach

This study presents a comprehensive multiscale modeling approach for simulating 2D material-based field-effect transistor (FET) circuits. The proposed framework integrates various open-source tools to model electronic behavior from the atomic to the device level, ensuring precise and scalable simulations. VESTA is utilized for structural visualization and modification, followed by Quantum ESPRESSO for electronic property calculations. Next, Wannier90 extracts maximally localized Wannier functions (MLWFs) for accurate Hamiltonian representation. NanoTCAD ViDES is employed for device-level simulations, evaluating transistor performance. Additionally, Cadence Virtuoso is integrated into the workflow for material-to-device simulation, enabling advanced circuit-level design and optimization using Verilog A. The framework accurately captures current-voltage characteristics and enables high speed operation, achieving ring oscillator frequencies up to 43.5 GHz—highlighting the potential of MoS 2 -based FETs for future low-power logic applications. The reliability and robustness of the proposed multiscale framework are validated through benchmarking against published experimental and simulation data, showing strong correlation and predictive accuracy. Moreover, the use of open-source tools ensures that this methodology remains both cost-effective and widely accessible to the research community. This framework not only accelerates the design and optimization of 2D material-based FETs but also provides a foundation for implementing these novel devices into digital VLSI circuits, supporting next-generation high-speed, low-power logic and memory applications.