Anisotropy of thermal transport in phosphorene: A comparative first-principles study using different exchange-correlation functional

TL;DR

This study investigates how different exchange-correlation functionals in first-principles calculations affect the predicted thermal transport properties of phosphorene, addressing existing uncertainties in theoretical predictions.

Contribution

It provides a comprehensive comparison of the impact of various XC functionals on phosphorene's thermal conductivity predictions.

Findings

Different XC functionals lead to significant variations in thermal conductivity estimates.

The choice of functional critically influences the accuracy of thermal transport predictions.

The study highlights the importance of selecting appropriate XC functionals for reliable modeling.

Abstract

With the increasing applications of Phosphorene in nano/optoelectronics and thermoelectrics, a comprehensive study on its thermal transport properties is necessary. It has been concluded from previous studies that there exist vast differences and uncertainty in the theoretically predicted thermal conductivity of single-layer phosphorene, which is generally attributed to the selection of XC functionals. However, even though the selection of functional groups in the first-principles calculations is particularly essential for predicting the thermal conductivity of phosphorene, there is no comprehensive investigation on this issue, which is unclear and is a gap in the field. Thus, the goal of this study is to investigate the effects of different XC functions on the thermal transport properties of phosphorene.