Magnetic and electronic properties of 1D hybrid nanoobjects composed of alternating polycyclic hydrocarbon regions and double carbon chains

Irina V. Lebedeva; Sergey A. Vyrko; Alexander S. Sinitsa; Sergey V. Ratkevich; Andrey M. Popov; Andrey A. Knizhnik; Nikolai A. Poklonski; Yurii E. Lozovik

doi:10.1016/j.comptc.2024.114913

arXiv · 2412.10015

Magnetic and electronic properties of 1D hybrid nanoobjects composed of alternating polycyclic hydrocarbon regions and double carbon chains

Irina V. Lebedeva·Sergey A. Vyrko·Alexander S. Sinitsa·Sergey V. Ratkevich·Andrey M. Popov·Andrey A. Knizhnik·Nikolai A. Poklonski·Yurii E. Lozovik

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Abstract

It has been proposed recently that 1D hybrid nanoobjects consisting of alternating double carbon chains and polycyclic carbon regions can be obtained from graphene nanoribbons of alternating width by electron irradiation. Here, based on density functional theory calculations, we show that magnetic and electronic properties of such nanoobjects can be changed dramatically by modifying the chain length and edge structure of polycyclic regions and this opens wide possibilities for spintronic applications. Nanoobjects composed of polycyclic regions with dangling bonds and even chains are found to behave as magnetic semiconductors that can generate spin-polarized currents. Band gaps of nanoobjects with odd chains change considerably upon switching between magnetic states making them promising for magnetic tunnel junctions. We also demonstrate that use of a hybrid exchange-correlation functional is important to properly describe stability of magnetic states, band gaps and synergistic effects of nanoobject components leading, for example, to magnetism in even chains.

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Irina V. Lebedeva, Sergey A. Vyrko, Alexander S. Sinitsa, Sergey V. Ratkevich, Andrey M. Popov, Andrey A. Knizhnik, Nikolai A. Poklonski, Yurii E. Lozovik. 2024-12-13. Magnetic and electronic properties of 1D hybrid nanoobjects composed of alternating polycyclic hydrocarbon regions and double carbon chains. https://doi.org/10.1016/j.comptc.2024.114913

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