Dastider Ankan Ghosh, Rasul Ashiqur, Rahman Ehsanur, Alam Md Kawsar
Department of Electrical and Electronic Engineering, Bangladesh University of Engineering and Technology Dhaka 1205 Bangladesh
Department of Electrical and Computer Engineering, University of British Columbia Vancouver BC V6T 1Z4 Canada.
RSC Adv. 2023 Feb 10;13(8):5307-5316. doi: 10.1039/d2ra07483d. eCollection 2023 Feb 6.
MoSiN is a recently fabricated 2-dimensional indirect bandgap semiconductor material that has attracted interest in various fields due to its promising properties. A defect-based thorough and reliable investigation of its physical properties is indispensable in this regard to explore its industrial applications in the future. In this work, a comprehensive vacancy defect-based analysis of the electronic and mechanical characteristics of this material is conducted with varying defect percentages. We have analyzed the gradual change in electronic properties of MoSiN by performing first-principles density functional theory-based investigation and presented a detailed analysis for point vacancies ranging from 0.297% to 14.29%, revealing the transition of this monolayer from the semiconductor to metal phase. The gradual change in mechanical properties due to the defect introduction has also been reported and analyzed, where the Young's modulus, Poisson ratio, elastic constant, are calculated by the stress-strain method using Matrix Sets (OHESS). Further, we extend the investigation to the exploration of thermal and topological characteristics and report the triviality of the MoSiN material as well as the effect on specific heat, entropy, and free energy with respect to temperature. We believe that the results presented in this study could assist the process of incorporating MoSiN in future 2D electronics.
MoSiN是一种最近制备的二维间接带隙半导体材料，因其具有良好的性能而在各个领域引起了人们的关注。在这方面，基于缺陷对其物理性质进行全面而可靠的研究对于探索其未来的工业应用是必不可少的。在这项工作中，我们对这种材料的电子和力学特性进行了基于空位缺陷的综合分析，分析了不同缺陷百分比下的情况。我们通过基于第一性原理密度泛函理论的研究分析了MoSiN电子性质的逐渐变化，并对0.297%至14.29%的点空位进行了详细分析，揭示了这种单层材料从半导体相到金属相的转变。我们还报告并分析了由于引入缺陷导致的力学性能的逐渐变化，其中杨氏模量、泊松比、弹性常数是使用矩阵集（OHESS）通过应力-应变方法计算的。此外，我们将研究扩展到热学和拓扑特性的探索，并报告了MoSiN材料的平凡性以及温度对比热容、熵和自由能的影响。我们相信，本研究中呈现的结果可以辅助未来二维电子器件中纳入MoSiN的过程。
