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The effect of edge passivation with different atoms on ZrSe2 nanoribbons
Islamic Azad Univ, Shiraz Branch, Dept Elect Engn, Shiraz, Iran..
Fasa Univ, Fac Sci, Dept Phys, Fasa, Iran..
KTH, School of Engineering Sciences (SCI), Applied Physics, Quantum and Biophotonics.ORCID iD: 0000-0001-8661-6583
2021 (English)In: Sensors and Actuators A-Physical, ISSN 0924-4247, E-ISSN 1873-3069, Vol. 317, article id 112471Article in journal (Refereed) Published
Abstract [en]

In recent years, several two-dimensional (2D) materials with semiconducting electronic properties have been introduced. The ZrSe2 (Zirconium diselenide) is one of the best materials to replace the silicon in nanoelectronics due to its proper bandgap. In this research, we study the electronic properties of the armchair and zigzag ZrSe2 nanoribbons (AZSNRs and ZZSNRs). Moreover, we have investigated the effect of edge passivation of two 3AZSNR and 3ZZSNR (the ribbon width is 3) structures with hydrogen (H) and oxygen (O) atoms and also both of them (H/O) concurrently. By calculating the cohesive energy of all structures, we deduce that all zigzag and armchair structures with different edge passivations are stable and energy favorable. Also the edge passivation with H-O atoms can change the electronic properties of 3ZZSNR structure significantly, and the structure behavior changes from semiconductor to metallic. In the case of the armchair structures, the edge passivated structure with O atoms (3AZSNR-O) is the most stable and feasible to fabricate in nanoscale experiments. These results show that the ZrSe2 nanoribbons with different edge passivations have potential applications in nanoelectronics.

Place, publisher, year, edition, pages
Elsevier BV , 2021. Vol. 317, article id 112471
Keywords [en]
Transition metal dichalcogenides, Monolayer ZrSe2 sheet, ZrSe2 nanoribbons, Edge passivation, Density functional theory, 2D materials
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:kth:diva-290492DOI: 10.1016/j.sna.2020.112471ISI: 000609445700002Scopus ID: 2-s2.0-85097732028OAI: oai:DiVA.org:kth-290492DiVA, id: diva2:1538305
Note

QC 20210318

Available from: 2021-03-18 Created: 2021-03-18 Last updated: 2023-08-22Bibliographically approved

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Sanaee, Maryam

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