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The remarkable electronic properties of monolayer MoTe2 make it a very adaptable material for use in optoelectronic and nano electronic applications. MoTe2 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 MoTe2 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-principal density functional theory calculation revealed an appearance of donor level in the band gap close to the conduction band in MoTe2. 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 MoTe2 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 MoTe2, suggesting its potential as a new platform for electronic applications. Hence, our analysis offers significant theoretical backing for defect engineering in MoTe2 monolayers and other 2D materials, a critical aspect in the advancement of nanoscale devices with the desired functionality.

権利情報:

• Creative Commons BY Attribution 4.0 International
  

キーワード: Transition metal dichalcogenides, DFT, MoTe2, defect control, electronic properties

刊行年月日: 2024-12-31

出版者: Taylor & Francis

掲載誌:

• Science and Technology of Advanced Materials (ISSN: 14686996) vol. 25 2388502

研究助成金:

原稿種別: 著者最終稿 (Accepted manuscript)

MDR DOI: https://doi.org/10.48505/nims.4698

公開URL: https://doi.org/10.1080/14686996.2024.2388502

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更新時刻: 2025-07-16 16:14:08 +0900

MDRでの公開時刻: 2024-08-27 16:30:38 +0900