Lundgren Christoffer, Kakanakova-Georgieva Anelia, Gueorguiev Gueorgui K
Department of Physics, Chemistry and Biology, IFM, Linköping University, SE 581 83 Linköping, Sweden.
Nanotechnology. 2022 May 27;33(33). doi: 10.1088/1361-6528/ac6baf.
Identification and synthesis of 2D topological insulators is particularly elusive. According to previouspredictions 2D InBi (Indium Bismide) is a material exhibiting topological properties which are combined with a band gap suitable for practical applications. We employmolecular dynamics (AIMD) simulations to assess the thermal stability as well as the mechanical properties such as elastic modulus and stress-strain curves of 2D InBi. The obtained new knowledge adds further characteristics appealing to the feasibility of its synthesis and its potential applications. We find that pristine 2D InBi, H-InBi (hydrogenated 2D InBi) as well as 2D InBi heterostructures with graphene are all stable well above room temperature, being the calculated thermal stability for pristine 2D InBi 850 K and for H-InBi in the range above 500 K. The heterostructures of 2D InBi with graphene exhibit thermal stability exceeding 1000 K. In terms of mechanical properties, pristine 2D InBi exhibits similarities with another 2D material, stanene. The fracture stress for 2D InBi is estimated to be ∼3.3 GPa (∼3.6 GPa for stanene) while elastic modulus of 2D InBi reads ∼34 GPa (to compare with ∼23 GPa for stanene). Overall, the thermal stability, elastic, and fracture resistant properties of 2D InBi and its heterostructures with graphene appear as high enough to motivate future attempts directed to its synthesis and characterization.
二维拓扑绝缘体的识别与合成尤其困难。根据先前的预测，二维铟铋（InBi）是一种具有拓扑性质且带隙适合实际应用的材料。我们采用分子动力学（AIMD）模拟来评估二维InBi的热稳定性以及诸如弹性模量和应力 - 应变曲线等力学性能。所获得的新知识为其合成的可行性及其潜在应用增添了更多吸引人的特性。我们发现，原始二维InBi、氢化二维InBi（H - InBi）以及与石墨烯的二维InBi异质结构在远高于室温的温度下都很稳定，计算得出原始二维InBi的热稳定性为850 K，H - InBi在500 K以上的范围内。二维InBi与石墨烯的异质结构表现出超过1000 K的热稳定性。在力学性能方面，原始二维InBi与另一种二维材料锡烯有相似之处。二维InBi的断裂应力估计约为3.3 GPa（锡烯约为3.6 GPa），而二维InBi的弹性模量约为34 GPa（与之相比，锡烯约为23 GPa）。总体而言，二维InBi及其与石墨烯的异质结构的热稳定性、弹性和抗断裂性能似乎足够高，足以激发未来对其进行合成和表征的尝试。
