Atomic structures and electronic properties of phosphorene grain boundaries
Atomic structures and electronic properties of phosphorene grain boundaries
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磷烯晶界的原子结构和电子性质
DOI：
10.1088/2053-1583/3/2/025008
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发表时间：
2016-06-01
期刊：
影响因子：
5.5
通讯作者：
Zhao, Jijun
中科院分区：
文献类型：
--
作者：
Guo, Yu;Zhou, Si;Zhao, Jijun
晶界是二维晶体中的一种主要缺陷，对二维材料的物理性能有着重要的影响。磷烯是近年来合成的一种二维半导体材料，具有褶皱蜂窝状晶格和优异的电子性质。了解这种新型材料中可能存在的GB以及它们的特性与其他2D材料中的特性有何不同是非常有趣的。基于第一性原理计算，我们探讨了磷烯GBs的原子结构，热力学稳定性和电子性质。总共有19个GB的预测和发现是能量稳定的形成能量远低于那些在石墨烯。这些GB不会严重影响磷烯的电子性质：完美的磷烯的带隙被保存，并且电子迁移率在这些有缺陷的系统中仅适度降低。我们的理论结果为实验定制磷烯的电子性质以及使用磷烯材料的器件应用提供了重要的指导。
Grain boundary (GB) is one main type of defects in two-dimensional (2D) crystals, and has significant impact on the physical properties of 2D materials. Phosphorene, a recently synthesized 2D semiconductor, possesses a puckered honeycomb lattice and outstanding electronic properties. It is very interesting to know the possible GBs present in this novel material, and how their properties differ from those in the other 2D materials. Based on first-principles calculations, we explore the atomic structure, thermodynamic stability, and electronic properties of phosphorene GBs. A total of 19 GBs are predicted and found to be energetically stable with formation energies much lower than those in graphene. These GBs do not severely affect the electronic properties of phosphorene: the band gap of perfect phosphorene is preserved, and the electron mobilities are only moderately reduced in these defective systems. Our theoretical results provide vital guidance for experimental tailoring the electronic properties of phosphorene as well as the device applications using phosphorene materials.