Inducing abundant magnetic phases and enhancing magnetic stability by edge modifications and physical regulations for NiI2 nanoribbons

Yi, Yu; Han, Jianing; Li, Zhanhai; Cao, Shengguo; Zhang, Zhenhua

doi:10.1039/d3cp04536f

Cited by 3 publications

(1 citation statement)

References 61 publications

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“…To determine the magnetic stability of ZGNR configurations in Fig. 9, the optimal procedure for all the original spin configurations, including antiferromagnetic (AFM), ferromagnetic (FM), and nonmagnetic (NM), was conducted, 58,59 in which the relaxed spin configuration with its lowest energy is regarded as the most magnetic stability, as presented in Tables S1–S4 of the ESI †. As a result, the correlation in the spin-up and spin-down states resulted in the net magnetic moments (Table 2).…”

Section: Resultsmentioning

confidence: 99%

Rich essential properties of silicon-substituted graphene nanoribbons: a comprehensive computational study

Hoat,

Dien,

et al. 2024

Phys. Chem. Chem. Phys.

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Section: Resultsmentioning

confidence: 99%

Rich essential properties of silicon-substituted graphene nanoribbons: a comprehensive computational study

Hoat,

Dien,

et al. 2024

Phys. Chem. Chem. Phys.

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Thermoelectric Properties Regulated by Quantum Size Effects in Quasi-One-Dimensional γ-Graphdiyne Nanoribbons

Li,

Liu,

Zou

et al. 2024

Molecules

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Using density functional theory combined with the first principles calculation method of non-equilibrium Green’s function (NEGF-DFT), we studied the thermoelectric (TE) characteristics of one-dimensional γ-graphdiyne nanoribbons (γ-GDYNRs). The study found that the thermal conductivity of γ-GDYNRs has obvious anisotropy. At the same temperature and geometrical size, the lattice thermal conductivity of zigzag-edged γ-graphdiyne nanoribbons (γ-ZGDYNRs) is much lower than that of armchair-edged γ-graphdiyne nanoribbons (γ-AGDYNRs). We disclose the underlying mechanism for this intrinsic orientation. That is, γ-AGDYNRs have more phonon dispersion over the entire frequency range. Furthermore, the orientation dependence increases when the width of the γ-GDYNRs decreases. These excellent TE properties allow armchair-edged γ-graphdiyne nanoribbons with a planar width of 1.639 nm (γ-Z(2)GDYNRs) to have a higher power factor and lower thermal conductivity, ultimately resulting in a significantly higher TE conversion rate than other γ-GDYNR structures.

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Electrical contact properties of 2D metal-semiconductor heterojunctions composed of different phases of NbS2 and GeS2

Li,

Cao,

Han

et al. 2024

Acta Phys. Sin.

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Metal-semiconductor heterojunction (MSJ) is the basis for the development of novel devices. Here, we consider different-phase metals H- and T-NbS2 and semiconductor GeS2 to form different two-dimensional van der Waals MSJs, and conduct an in-depth study of their structural stability, electronic and electrical contact properties, with an emphasis on exploring the dependence of the electrical contact properties of the MSJs on the different phases of metals. Calculating binding energies, phonon spectra, AIMD simulations, and mechanical properties show that both heterojunctions are highly stable, meaning that it is possible for experimental preparation and feasible to be used for designing electronic devices. The intrinsic H-NbS2/GeS2 and T-NbS2/GeS2 heterojunctions form p-type Schottky contacts and quasi-n-type Ohmic contacts, respectively. It is also found that their Schottky barrier heights (SBH) and electrical contact types can be effectively modulated by an applied electric field and biaxial strain. For example, for the H-NbS2/GeS2 heterojunction, Ohmic contacts can be achieved regardless of the application of positive/negative electric field or planar biaxial compression, whereas for the T-NbS2/GeS2 heterojunction, Ohmic contacts can be achieved only at a very low negative electric field. The planar biaxial stretching can lead to the achievement of quasi-Ohmic contacts. In other words, when the semiconductor GeS2 monolayer is used as the channel material of the field effect transistors and contacted with different phases of metallic NbS2 monolayer to form the MSJ, the interfacial Schottky barriers are distinctly different, and each of them has its own advantages in different situations (intrinsic or physically regulated). Therefore, this study is of significant for understanding the physical mechanism of the electrical contact behaviors for H(T)-NbS2/GeS2 heterojunction, especially for providing the theoretical reference to select the appropriate metal electrodes for the development of highperformance electronic devices.

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Inducing abundant magnetic phases and enhancing magnetic stability by edge modifications and physical regulations for NiI₂ nanoribbons

Abstract: Recently, the magnetic semiconducting NiI2 monolayer was successfully fabricated. To obtain richer magneto-electronic property and find new physics for NiI2, we here study zigzag-type NiI2 nanoribbon (ZNiI2NR) with edges modified...

Cited by 3 publications

References 61 publications

Rich essential properties of silicon-substituted graphene nanoribbons: a comprehensive computational study

Rich essential properties of silicon-substituted graphene nanoribbons: a comprehensive computational study

Thermoelectric Properties Regulated by Quantum Size Effects in Quasi-One-Dimensional γ-Graphdiyne Nanoribbons

Electrical contact properties of 2D metal-semiconductor heterojunctions composed of different phases of NbS<sub>2</sub> and GeS<sub>2</sub>

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