Electron-electron interactions in device simulation via nonequilibrium Green's functions and the GW approximation
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2025-05-15
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Journal Article
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Abstract
The continuous scaling of metal-oxide-semiconductor field-effect transistors (MOSFETs) has led to device geometries where charged carriers are increasingly confined to ever smaller channel cross sections. This development is associated with reduced screening of long-range Coulomb interactions. To accurately predict the behavior of such ultra-scaled devices, electron-electron (e-e) interactions must be explicitly incorporated in their quantum transport simulation. In this paper, we present an ab initio atomistic simulation framework based on density functional theory, the nonequilibrium Green's function formalism, and the self-consistent GW approximation to perform this task. The implementation of the method and its approximations are first tested with a carbon nanotube structure before being applied to calculate the transfer characteristics of a silicon nanowire MOSFET in a gate-all-around configuration. As a consequence of e-e scattering, the energy and spatial distribution of the carrier and the spectral current density both significantly change, while the on-current of the transistor decreases owing to the Coulomb repulsion between the electrons. Furthermore, we demonstrate how the resulting bandgap modulation of the nanowire channel as a function of the gate-to-source voltage could potentially improve device performance. This study reports large-scale atomistic quantum transport simulations of nanodevices under nonequilibrium conditions and in the presence of e-e interactions within the GW approximation.
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111 (19)
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195421
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American Physical Society
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209358 - Quantum Transport Simulations at the Exascale and Beyond (QuaTrEx) (SNF)
885893 - Investigation of carrier multiplication in van der Waals heterostructures for highly efficient solar cells (EC)
885893 - Investigation of carrier multiplication in van der Waals heterostructures for highly efficient solar cells (EC)
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