Efficient quantum simulations of devices based on 2D materials including vertical heterojunctions
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Accepted Version
Date
2024-10-31
Authors
Sanchez-Soares, Alfonso
Kelly, T.
Su, S.-K.
Chen, E.
Greer, James C.
Fagas, Georgios
Journal Title
Journal ISSN
Volume Title
Publisher
Institute of Electrical and Electronics Engineers (IEEE)
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Abstract
We present a modelling framework that enables efficient exploration of the electrical performance of devices based on 2D material vertical heterojunctions. Electronic structure data from density functional theory (DFT) simulations is used to extract parameters for k.p Hamiltonians. Material models are then employed in device simulations based on non-equilibrium Green's functions (NEGF) for a quantum-mechanical description of charge transport. Electron-phonon scattering is included in order to account for dissipative phenomena as well as phonon-assisted interlayer charge transport. We demonstrate our methodology with an application to a Dirac-source field-effect transistor (DS-FET) design based on a monolayer molybdenum disulfide channel (ML-MoS2) with a graphene contact.
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Keywords
NEGF , Cold source , Phonon scattering
Citation
Sanchez-Soares, A., Kelly, T., Su, S.-K., Chen, E., Greer, J. C. and Fagas, G. (2024) 'Efficient quantum simulations of devices based on 2D materials including vertical heterojunctions', 2024 International Conference on Simulation of Semiconductor Processes and Devices (SISPAD), San Jose, CA, USA, 24-27 September 2024, pp. 1-4. https://doi.org/10.1109/SISPAD62626.2024.10733084
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