Key Laboratory of Artificial Micro- and Nano-Structures of Ministry of Education and School of Physics and Technology, Wuhan University, Wuhan, 430072, China.
State Key Laboratory of Material Processing and Die and Mould Technology and School of Materials Science and Engineering, Huazhong University of Science and Technology, Wuhan, 430074, China.
Sci Rep. 2017 Jul 4;7(1):4623. doi: 10.1038/s41598-017-04923-y.
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 (α-, β-, γ-, δ- and ζ-phase) by using phonon Boltzmann transport theory combined with first-principles calculations. It is found that the α-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 β-phosphorene, followed by the δ-, γ- and ζ-phase. The much lower thermal conductivity of the ζ-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.
黑磷因其有趣的电子特性而受到广泛关注。然而，黑磷的热输运性质，特别是其同素异形体的热输运性质，还没有得到很好的理解。在这项工作中，我们使用声子玻尔兹曼输运理论结合第一性原理计算，计算了五种黑磷同素异形体（α-、β-、γ-、δ-和 ζ-相）的热导率。结果表明，α-黑磷表现出相当大的各向异性热输运，而在其他四种黑磷同素异形体中则不那么明显。β-黑磷具有最高的热导率，其次是 δ-、γ-和 ζ-相。 ζ-相的热导率较低，这归因于其相对复杂的原子结构。预计黑磷同素异形体丰富的热输运性质在热电学和热管理方面具有潜在的应用价值。
