Rahman Md Habibur, Chowdhury Emdadul Haque, Redwan Didarul Ahasan, Mitra Shailee, Hong Sungwook
Department of Mechanical Engineering, Bangladesh University of Engineering and Technology, Dhaka-1000, Bangladesh.
Department of Physics and Engineering, California State University, Bakersfield, Bakersfield, 93311, USA.
Phys Chem Chem Phys. 2021 Mar 11;23(9):5244-5253. doi: 10.1039/d0cp06426b.
Stanene has revealed a new horizon in the field of quantum condensed matter and energy conversion devices but its significantly lower tensile strength limits its further applications and effective operation in these nanodevices. Van der Waals heterostructures have given substantial flexibility to integrate different two-dimensional (2D) layered materials over the past few years and have proven highly functional with exceptional features, appealing applications, and innovative physics. Considerable efforts have been made for the preparation, thorough understanding, and applications of van der Waals heterostructures in the fields of electronics and optoelectronics. In this paper, we have executed Molecular Dynamics (MD) simulations to predict the tensile strength of van der Waals heterostructures of stanene (Sn) adsorbed on graphene (Gr), hexagonal boron nitride (hBN), and silicon carbide (SiC) (Sn/Gr, Sn/hBN, and Sn/SiC, respectively) subjected to both armchair and zigzag directional loading at different strain rates for the first time, which has enticing applications in electronic, optoelectronic, energy storage and bio-engineered devices. Among all the van der Waals heterostructures, the Sn/SiC heterostructure exhibits the lowest tensile strength and tensile strain. Furthermore, it has been found that zigzag directional loading could endure more tensile strain before fracture. Besides, it has been disclosed that though the rule of mixtures may accurately reproduce the Young's modulus of these heterostructures, it has limitations to predict the tensile strength. Fracture analysis suggests that for the Sn/hBN heterostructure the fracture initiates from the stanene layer while for the Sn/Gr and Sn/SiC heterostructures the fracture initiates from the Gr and SiC layer, respectively, for both armchair and zigzag directional loading. Overall, this study would aid in the design and efficient operation of Sn/Gr, Sn/hBN, and Sn/SiC heterostructures when subjected to mechanical force.
锡烯在量子凝聚态物质和能量转换器件领域展现了新的前景，但其显著较低的拉伸强度限制了它在这些纳米器件中的进一步应用和有效运行。在过去几年中，范德华异质结构为整合不同的二维（2D）层状材料提供了极大的灵活性，并且已被证明具有高度功能性，具备卓越特性、吸引人的应用和创新物理学。在电子和光电子领域，人们为范德华异质结构的制备、深入理解及应用付出了巨大努力。在本文中，我们首次进行了分子动力学（MD）模拟，以预测在不同应变率下，扶手椅方向和锯齿方向加载时，吸附在石墨烯（Gr）、六方氮化硼（hBN）和碳化硅（SiC）上的锡烯（Sn）的范德华异质结构（分别为Sn/Gr、Sn/hBN和Sn/SiC）的拉伸强度，这在电子、光电子、能量存储和生物工程器件方面具有诱人的应用。在所有范德华异质结构中，Sn/SiC异质结构表现出最低的拉伸强度和拉伸应变。此外，已发现锯齿方向加载在断裂前能承受更大的拉伸应变。此外还发现，尽管混合法则可以准确再现这些异质结构的杨氏模量，但在预测拉伸强度方面存在局限性。断裂分析表明，对于Sn/hBN异质结构，断裂从锡烯层开始，而对于Sn/Gr和Sn/SiC异质结构，无论扶手椅方向还是锯齿方向加载，断裂分别从Gr层和SiC层开始。总体而言，这项研究将有助于Sn/Gr、Sn/hBN和Sn/SiC异质结构在承受机械力时的设计和高效运行。
