Theoretical studies on tunable electronic structures and potential applications of two‐dimensional arsenene‐based materials,Wiley Interdisciplinary Reviews: Computational Molecular Science

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Theoretical studies on tunable electronic structures and potential applications of two‐dimensional arsenene‐based materials
Wiley Interdisciplinary Reviews: Computational Molecular Science ( IF 16.8 ) Pub Date : 2018-07-20 , DOI: 10.1002/wcms.1387
Jun Zhao _{1,

2} , Zheng‐Hang Qi ₁ , Yong Xu _{3,

4,

5} , Jun Dai ₆ , Xiao Cheng Zeng ₆ , Wanlin Guo ₇ , Jing Ma ₁

Affiliation

Research efforts in the area of two‐dimensional (2D) arsenene‐based materials have been fueled up recently due to similarities in honeycomb atomic structures and differences in physical and chemical properties between arsenene and graphene. The pioneering prediction of monolayered arsenene in 2015 and successful synthesis of multilayered arsenene nanoribbons in 2016 have promoted intensive subsequent studies, especially in the theoretical aspect. Density functional theory computations not only revealed desirable fundamental band gap, structural stability, and high carrier mobility of various arsenene‐based materials but also suggested promising applications in future optoelectronic and thermoelectric devices, as well as in the quantum spin Hall devices via surface functionalization and modulation of interlayer interactions. With an aim to present a comprehensive review on the tunable electronic structures of 2D arsenene‐based materials, our focus is placed on the tailoring routes through surface functionalization to modify the electronic and optoelectronic properties of the arsenenes. An emphasis is also given to recent progress in designing topological states in arsenene monolayers. The challenges and outlooks are also laid out in aspects of experimental fabrication, device performance, and arsenene‐based chemical reactions.

中文翻译：

二维砷基材料的可调电子结构及其潜在应用的理论研究

由于蜂窝原子结构的相似性以及砷和石墨烯之间的物理和化学性质的差异，最近在二维（2D）砷基材料领域的研究工作得到了推动。2015年单层砷的开创性预测和2016年成功合成多层砷纳米带的研究促进了深入的后续研究，尤其是在理论方面。密度泛函理论计算不仅揭示了各种基于砷的材料的理想基带隙，结构稳定性和高载流子迁移率，而且还提出了在未来的光电和热电器件以及通过表面功能化和量子自旋霍尔器件中有希望的应用层间相互作用的调节。为了全面介绍基于2D砷的材料的可调谐电子结构，我们的重点是通过表面功能化来修改a烯的电子和光电特性的定制路线。还强调了在设计砷单层拓扑状态方面的最新进展。在实验制造，器件性能以及基于砷的化学反应等方面也提出了挑战和展望。

更新日期：2018-07-20

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