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The Influence of Edge Atoms and Vacancy Defects on Different Types of HfSe2 Nanoribbons

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Abstract

In recent years, two-dimensional materials (2DM) (such as HfSe2) have demonstrated various outstanding properties that make them superior to their bulk structures. In this work, first-principles calculations are used to study the electronic and electrical behaviors of pure and defective HfSe2 nanoribbons. The results show that the zigzag nanoribbon with six atoms across the edge (6ZHfSeNR) is metallic. At the same time, the armchair nanoribbon (6AHfSeNR) is energetically more stable and shows semiconducting properties with various edge passivations (passivating the edges with hydrogen and oxygen atoms). In addition, we apply different vacancy defects to both pure structures (without edge) to evaluate both the electronic and electrical behaviors of these nanoribbons in the presence of such vacancy defects. The calculated data illustrate that applying different atoms at the edge and removing other atoms to make defects have a significant influence on the behavior of pure structures. The results show that all zigzag structures consisting of edge passivated and defective ones behave as metal. Moreover; in the armchair case, the 6AHfSeNR, 6AHfSeNR-1Se, 6AHfSeNR-2Se-2, and 6AHfSeNR-H are semiconductors.

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Authors and Affiliations

  1. Department of Electrical Engineering, Shiraz Branch, Islamic Azad University, Shiraz, Iran

    Mazdak Ghaedsharafi & Farshad Pesaran

  2. Department of Electrical Engineering, Zarghan Branch, Islamic Azad University, Zarghan, Iran

    Mohammad Reza Moslemi

Authors
  1. Mazdak Ghaedsharafi
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Contributions

All authors contributed to the study conception and design. Material preparation, data collection, and analysis were performed by Mazdak Ghaedsharafi, Mohammad Reza Moslemi, and Farshad Pesaran. The first draft of the manuscript was written by Mazdak Ghaedsharafi, and all authors commented on previous versions of the manuscript. All authors read and approved the final manuscript.

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Correspondence to Mohammad Reza Moslemi.

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Ghaedsharafi, M., Moslemi, M.R. & Pesaran, F. The Influence of Edge Atoms and Vacancy Defects on Different Types of HfSe2 Nanoribbons. J. Electron. Mater. 53, 969–978 (2024). https://doi.org/10.1007/s11664-023-10787-y

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