Fully coupled electron-phonon transport in two-dimensional-material-based devices using efficient FFT-based self-energy calculations

TL;DR

This paper introduces an efficient FFT-based algorithm for simulating electron-phonon interactions in 2D material devices, revealing minimal self-heating impact in free-standing MoS2.

Contribution

The paper presents a novel, highly efficient self-energy calculation method for electron-phonon transport in 2D materials, enabling large-scale device simulations.

Findings

Self-heating effects are minimal in free-standing MoS2 devices.

The new algorithm achieves approximately 500-fold speedup in computations.

Self-heating does not significantly degrade performance in the studied case.

Abstract

Self-heating effects can significantly degrade the performance in nanoscale devices. We investigate self-heating effects in such devices based on two-dimensional materials using ab-initio techniques. A new algorithm was developed to allow for efficient self-energy computations, achieving a $\sim$500 times speedup. It is found that for the simple case of free-standing MoS$_2$ without explicit metal leads, the self-heating effects do not result in significant performance degradation.