Thermal conductivities of phosphorene allotropes from first-principle calculations: a comparative study

TL;DR

This study uses first-principles calculations to compare thermal conductivities of five phosphorene allotropes, revealing anisotropic and phase-dependent thermal transport properties with potential thermoelectric applications.

Contribution

It provides the first comprehensive comparison of thermal conductivities across multiple phosphorene allotropes using phonon Boltzmann transport theory and first-principles calculations.

Findings

Alpha-phosphorene shows anisotropic thermal transport.

Beta-phosphorene has the highest thermal conductivity.

Zeta-phase has the lowest thermal conductivity due to complex atomic structure.

Abstract

Phosphorene has attracted tremendous interest recently due to its intriguing electronic properties. However, the thermal transport properties of phosphorene, especially for its allotropes, are still not well-understood. In this work, we calculate the thermal conductivities of five phosphorene allotropes ({\alpha}-, \b{eta}-, {\gamma}-, {\delta}- and {\zeta}-phase) by using phonon Boltzmann transport theory combined with first-principles calculations. It is found that the {\alpha}-phosphorene exhibits considerable anisotropic thermal transport, while it is less obvious in the other four phosphorene allotropes. The highest thermal conductivity is found in the \b{eta}-phosphorene, followed by {\delta}-, {\gamma}- and {\zeta}-phase. The much lower thermal conductivity of the {\zeta}-phase can be attributed to its relatively complex atomic configuration. It is expected that the rich thermal transport properties of phosphorene allotropes can have potential applications in the thermoelectrics and thermal management.