The recently discovered two-dimensional(2D)layered material phosphorene has attracted considerable interest as a promising p-type semiconducting material.In this article,we review the recent advances in numerical stud...The recently discovered two-dimensional(2D)layered material phosphorene has attracted considerable interest as a promising p-type semiconducting material.In this article,we review the recent advances in numerical studies of the ther-mal properties of monolayer phosphorene and phosphorene-based heterostructures.We first briefly review the commonly used first-principles and molecular dynamics(MD)approaches to evaluate the thermal conductivity and interfacial thermal resistance of 2D phosphorene.Principles of different steady-state and transient MD techniques have been elaborated on in detail.Next,we discuss the anisotropic thermal transport of phosphorene in zigzag and armchair chiral directions.Subse-quently,the in-plane and cross-plane thermal transport in phosphorene-based heterostructures such as phosphorene/silicon and phosphorene/graphene is summarized.Finally,the numerical research in the field of thermal transport in 2D phospho-rene is highlighted along with our perspective of potentials and opportunities of 2D phosphorenes in electronic applications such as photodetectors,field-effect transistors,lithium ion batteries,sodium ion batteries,and thermoelectric devices.展开更多
基金the Holland Computing Center of the University of Nebraska,which receives support from the Nebraska Research Initiative
文摘The recently discovered two-dimensional(2D)layered material phosphorene has attracted considerable interest as a promising p-type semiconducting material.In this article,we review the recent advances in numerical studies of the ther-mal properties of monolayer phosphorene and phosphorene-based heterostructures.We first briefly review the commonly used first-principles and molecular dynamics(MD)approaches to evaluate the thermal conductivity and interfacial thermal resistance of 2D phosphorene.Principles of different steady-state and transient MD techniques have been elaborated on in detail.Next,we discuss the anisotropic thermal transport of phosphorene in zigzag and armchair chiral directions.Subse-quently,the in-plane and cross-plane thermal transport in phosphorene-based heterostructures such as phosphorene/silicon and phosphorene/graphene is summarized.Finally,the numerical research in the field of thermal transport in 2D phospho-rene is highlighted along with our perspective of potentials and opportunities of 2D phosphorenes in electronic applications such as photodetectors,field-effect transistors,lithium ion batteries,sodium ion batteries,and thermoelectric devices.
