# Ab-initio quantum transport simulation of self-heating in single-layer 2-D materials

## TL;DR

This paper uses first-principles quantum simulations to analyze self-heating effects in 2-D materials like MoS2, WS2, and black phosphorus, revealing their impact on device performance and thermal management.

## Contribution

It provides the first ab-initio analysis of self-heating in 2-D materials, highlighting differences among materials and their influence on electronic device performance.

## Key findings

- Self-heating is more significant in 2-D materials than in Si nanowires.
- High current densities can severely limit 2-D device performance due to self-heating.
- Black phosphorus is less affected by self-heating compared to transition metal dichalcogenides.

## Abstract

Through advanced quantum mechanical simulations combining electron and phonon transport from first-principles self-heating effects are investigated in n-type transistors with a single-layer MoS2, WS2, and black phosphorus as channel materials. The selected 2-D crystals all exhibit different phonon-limited mobility values, as well as electron and phonon properties, which has a direct influence on the increase of their lattice temperature and on the power dissipated inside their channel as a function of the applied gate voltage and electrical current magnitude. This computational study reveals (i) that self-heating plays a much more important role in 2-D materials than in Si nanowires, (ii) that it could severely limit the performance of 2-D devices at high current densities, and (iii) that black phosphorus appears less sensitive to this phenomenon than transition metal dichalcogenides.