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

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