中国物理B ›› 2018, Vol. 27 ›› Issue (3): 36501-036501.doi: 10.1088/1674-1056/27/3/036501

所属专题： TOPICAL REVIEW — Thermal and thermoelectric properties of nano materials

• TOPIC REVIEW—Thermal and thermoelectric properties of nano materials • 上一篇    下一篇

Thermal transport in phosphorene and phosphorene-based materials: A review on numerical studies

Yang Hong(洪扬), Jingchao Zhang(张景超), Xiao Cheng Zeng(曾晓成)   

  1. 1 Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588, USA;
    2 Holland Computing Center, University of Nebraska-Lincoln, Lincoln, NE 68588, USA
  • 收稿日期:2017-09-18 修回日期:2017-10-11 出版日期:2018-03-05 发布日期:2018-03-05
  • 通讯作者: Jingchao Zhang, Xiao Cheng Zeng E-mail:zhang@unl.edu;xzeng1@unl.edu

Thermal transport in phosphorene and phosphorene-based materials: A review on numerical studies

Yang Hong(洪扬)1, Jingchao Zhang(张景超)2, Xiao Cheng Zeng(曾晓成)1   

  1. 1 Department of Chemistry, University of Nebraska-Lincoln, Lincoln, NE 68588, USA;
    2 Holland Computing Center, University of Nebraska-Lincoln, Lincoln, NE 68588, USA
  • Received:2017-09-18 Revised:2017-10-11 Online:2018-03-05 Published:2018-03-05
  • Contact: Jingchao Zhang, Xiao Cheng Zeng E-mail:zhang@unl.edu;xzeng1@unl.edu

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摘要： 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 thermal 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. Subsequently, 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 phosphorene 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.

关键词: thermal conductivity, interfacial thermal resistance, first-principles, molecular dynamics

Abstract: 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 thermal 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. Subsequently, 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 phosphorene 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.

Key words: thermal conductivity, interfacial thermal resistance, first-principles, molecular dynamics

中图分类号:  (Thermal properties of crystalline solids)

  • 65.40.-b
65.80.-g (Thermal properties of small particles, nanocrystals, nanotubes, and other related systems) 66.10.cd (Thermal diffusion and diffusive energy transport) 66.70.-f (Nonelectronic thermal conduction and heat-pulse propagation in solids;thermal waves)