Islam A S M Jannatul, Islam Md Sherajul, Hasan Md Sayed, Akbar Md Shahadat, Park Jeongwon
Department of Electrical and Electronic Engineering, Khulna University of Engineering & Technology, Khulna 9203, Bangladesh.
Department of Electrical and Biomedical Engineering, University of Nevada, Reno, Nevada 89557, United States.
ACS Omega. 2022 Apr 18;7(17):14678-14689. doi: 10.1021/acsomega.1c07259. eCollection 2022 May 3.
In this study, we have thoroughly investigated the tensile mechanical behavior of monolayer XN (X = Ga, In) using molecular dynamics simulations. The effects of temperature (100 to 800 K) and point vacancies (PVs, 0.1 to 1%) on fracture stress, strain, and elastic modulus of GaN and InN are studied. The effects of edge chiralities on the tensile mechanical behavior of monolayer XN are also explored. We find that the elastic modulus, tensile strength, and fracture strain reduce with increasing temperature. The point defects cause the stress to be condensed in the vicinity of the vacancies, resulting in straightforward damage. On the other hand, all the mechanical behaviors such as fracture stress, elastic modulus, and fracture strain show substantial anisotropic nature in these materials. To explain the influence of temperature and PVs, the radial distribution function (RDF) at diverse temperatures and potential energy/atom at different vacancy concentrations are calculated. The intensity of the RDF peaks decreases with increasing temperature, and the presence of PVs leads to an increase in potential energy/atom. The current work provides an insight into adjusting the tensile mechanical behaviors by making vacancy defects in XN (X = Ga, In) and provides a guideline for the applications of XN (X = Ga, In) in flexible nanoelectronic and nanoelectromechanical devices.
在本研究中，我们使用分子动力学模拟深入研究了单层XN（X = Ga，In）的拉伸力学行为。研究了温度（100至800 K）和点空位（PVs，0.1至1%）对GaN和InN的断裂应力、应变和弹性模量的影响。还探讨了边缘手性对单层XN拉伸力学行为的影响。我们发现，弹性模量、拉伸强度和断裂应变随温度升高而降低。点缺陷导致应力在空位附近聚集，从而造成直接损伤。另一方面，这些材料中的所有力学行为，如断裂应力、弹性模量和断裂应变，都表现出显著的各向异性。为了解释温度和PVs的影响，计算了不同温度下的径向分布函数（RDF）以及不同空位浓度下的势能/原子。RDF峰的强度随温度升高而降低，PVs的存在导致势能/原子增加。目前的工作为通过在XN（X = Ga，In）中制造空位缺陷来调节拉伸力学行为提供了见解，并为XN（X = Ga，In）在柔性纳米电子和纳米机电装置中的应用提供了指导。
