In this paper, the magnetic properties of a bi-layer graphyne structure have been studied using Monte Carlo simulations. The considered system is composed of two planes of graphyne with mixed spins: σ = 7/2 and S = 1. Firstly, the ground state phase diagrams for zero temperature are reported and discussed. Secondly, the magnetic properties for the studied system are examined for non-zero temperature. The effects of exchange coupling interaction and temperature on magnetization, susceptibility and transitional temperature. Furthermore, the effects of the crystal field on total magnetization of the system have been exhibited. Finally, the effect of the ferrimagnetic parameter, temperature and crystal field on the hysteresis cycles have been determined. The obtained results have been compared with theoretical and experimental researches.

Magnetization and susceptibility behaviors in a bi-layer graphyne structure: A Monte Carlo study

α-, β-, γ- and 6,6,18-graphdiyne (GDYs) sheets, as well as the corresponding nanotubes (GDYNTs) are investigated systematically by using the self-consistent-field crystal orbital method. The calculations show that the GDYs and GDYNTs with different structures have different electronic properties. The α-GDY sheet is a conductor, while 2D β-, γ- and 6,6,18-GDYs are semiconductors. The carrier mobilities of β- and γ-GDY sheets in different directions are almost the same, indicating the isotropic transport characteristics. In addition, the electron mobility is in the order of 106 cm2 V−1 s−1 and it is two orders of magnitude larger than the hole mobility of 2D γ-GDY. However, α- and 6,6,18-GDY sheets have anisotropic mobilities, which are different along different directions. For the 1D tubes, the order of stability is γ-GDYNTs > 6,6,18-GDYNTs > β-GDYNTs > α-GDYNTs and is independent of the tube chirality and size. β- and γ-GDYNTs as well as zigzag α- and 6,6,18-GDYNTs are semiconductors with direct bandgaps, while armchair α-GDYNTs are metals, and armchair 6,6,18-GDYNTs change from semiconductors to metals with increasing tube size. The armchair β- and γ-GDYNTs are more favourable to transport holes, while the corresponding zigzag tubes prefer to transport electrons.

/pdf/structural-and-electronic-properties-of-a-b-g-and-6-6-18-3j5xesxogm.pdf

Structural and electronic properties of α-, β-, γ-, and 6,6,18-graphdiyne sheets and nanotubes

Theoretical study on boron-nitrogen containing analogues of 6,6,18-graphdiyne

Functionalization of GDYs

Designing a promising electrocatalysts based on iron single-atom doped in graphyne-like BN-yne for water splitting application

Crystal Orbital Study on one-dimensional β-graphyne and its BN-substituted derivatives

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Crystal Orbital Study on one-dimensional β-graphyne and its BN-substituted derivatives