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

IF 7.2 2区物理与天体物理 Q1 COMPUTER SCIENCE, INTERDISCIPLINARY APPLICATIONS

Computer Physics Communications Pub Date : 2024-11-15 DOI:10.1016/j.cpc.2024.109430

Rutger Duflou , Gautam Gaddemane , Michel Houssa , Aryan Afzalian

引用次数: 0

Abstract

Self-heating can significantly degrade the performance in silicon nanoscale devices. In this work, the impact of self-heating is investigated in nanosheet transistors made of two-dimensional materials using ab-initio techniques. A new algorithm was developed to allow for efficient self-energy computations, achieving a ∼500 times speedup. It is found that for the simple case of free-standing transition-metal dicalchogenides without explicit metal leads, electron-phonon scattering with room-temperature phonons dominates the device performance. For MoS₂, the effect of self-heating is negligible in comparison. For WS₂ and especially for WSe₂, self-heating effects demonstrate a further degradation of the ON-state current.

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利用基于 FFT 的高效自能计算，实现基于二维材料的器件中的电子-声子全耦合传输

自热会严重降低硅纳米器件的性能。在这项研究中，我们利用反比技术研究了自热对二维材料纳米片晶体管的影响。为实现高效的自能计算，我们开发了一种新算法，使计算速度提高了 ∼ 500 倍。研究发现，对于没有明确金属引线的独立过渡金属二羰基化物的简单情况，室温声子的电子-声子散射在器件性能中占主导地位。相比之下，MoS2 的自热效应可以忽略不计。对于 WS2，尤其是 WSe2，自热效应会进一步降低导通态电流。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Computer Physics Communications 物理-计算机：跨学科应用

CiteScore

12.10

自引率

3.20%

发文量

287

审稿时长

5.3 months

期刊介绍： The focus of CPC is on contemporary computational methods and techniques and their implementation, the effectiveness of which will normally be evidenced by the author(s) within the context of a substantive problem in physics. Within this setting CPC publishes two types of paper. Computer Programs in Physics (CPiP) These papers describe significant computer programs to be archived in the CPC Program Library which is held in the Mendeley Data repository. The submitted software must be covered by an approved open source licence. Papers and associated computer programs that address a problem of contemporary interest in physics that cannot be solved by current software are particularly encouraged. Computational Physics Papers (CP) These are research papers in, but are not limited to, the following themes across computational physics and related disciplines. mathematical and numerical methods and algorithms; computational models including those associated with the design, control and analysis of experiments; and algebraic computation. Each will normally include software implementation and performance details. The software implementation should, ideally, be available via GitHub, Zenodo or an institutional repository.In addition, research papers on the impact of advanced computer architecture and special purpose computers on computing in the physical sciences and software topics related to, and of importance in, the physical sciences may be considered.