Yelgel Celal, Yelgel Övgü C
Department of Electricity and Energy, Recep Tayyip Erdoğan University, Rize, Türkiye.
The Computational Science and Machine Learning Laboratory, Recep Tayyip Erdoğan University, Rize, Türkiye.
Sci Technol Adv Mater. 2024 Aug 5;25(1):2388502. doi: 10.1080/14686996.2024.2388502. eCollection 2024.
The remarkable electronic properties of monolayer MoTe make it a very adaptable material for use in optoelectronic and nano-electronic applications. MoTe growth often exhibits intrinsic defects, which significantly influence the material's characteristics. In this work, we conducted a thorough investigation of the electronic characteristics of intrinsic defects, including point defects, in monolayer MoTe using first-principles calculations based on density functional theory (DFT). Our findings indicate that the presence of point defects leads to the formation of n-type properties as the Fermi level situates above the conduction band. Our first-principles density functional theory calculation revealed an appearance of donor level in the band gap close to the conduction band in MoTe. Our study signifies that the formation energy of a vacancy in a Te atom is lower than that of both a vacancy in a Mo atom and two vacancies in Te atom. This suggests that during the synthesis process, it is more probable for Te atom vacancies to be created. A defect in the pristine monolayer of MoTe leads to a slight decrease in the band gap, causing a transition from a direct band gap semiconductor to an indirect band gap semiconductor. The results of our study indicate that the presence of vacancy defects may modify the electronic properties of monolayer MoTe, suggesting its potential as a new platform for electronic applications. Hence, our analysis offers significant theoretical backing for defect engineering in MoTe monolayers and other 2D materials, a critical aspect in the advancement of nanoscale devices with the desired functionality.
单层碲化钼卓越的电子特性使其成为一种非常适合用于光电子和纳米电子应用的材料。碲化钼的生长过程中常常会出现本征缺陷，这些缺陷会显著影响材料的特性。在这项工作中，我们基于密度泛函理论（DFT），利用第一性原理计算，对单层碲化钼中包括点缺陷在内的本征缺陷的电子特性进行了全面研究。我们的研究结果表明，由于费米能级位于导带之上，点缺陷的存在会导致n型特性的形成。我们的第一性原理密度泛函理论计算揭示了碲化钼的带隙中靠近导带处出现施主能级。我们的研究表明，碲原子空位的形成能低于钼原子空位和两个碲原子空位的形成能。这表明在合成过程中，更有可能产生碲原子空位。原始单层碲化钼中的缺陷会导致带隙略有减小，从而使材料从直接带隙半导体转变为间接带隙半导体。我们的研究结果表明，空位缺陷的存在可能会改变单层碲化钼的电子特性，这表明它有潜力成为电子应用的新平台。因此，我们的分析为碲化钼单层和其他二维材料中的缺陷工程提供了重要的理论支持，这是开发具有所需功能的纳米级器件的关键方面。
