Tunable magnetism of a single-carbon vacancy in graphene

Zhang, Yu; Gao, Fei; Gao, Shiwu; He, Lin

doi:10.1016/j.scib.2019.11.023

Cited by 43 publications

(37 citation statements)

References 47 publications

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“…Note that all our calculations in this region produce non-magnetic solutions. Any potential magnetic solution, however, is expected to be close in energy, as past DFT calculations on graphene with a monovacancy without 5CB suggests that the largest energy difference between a magnetic and the non-magnetic solution is of the order 3 × 10 −2 eV [ 60 ]. As 5CB reaches its physisorbed state at 1.61 Å above the monovacancy the overall energy lowers by nearly −7 × 10 −2 eV ( Figure 4 inset).…”

Section: Resultsmentioning

confidence: 99%

Insertion of the Liquid Crystal 5CB into Monovacancy Graphene

et al. 2022

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Interfacial interactions between liquid crystal (LC) and two-dimensional (2D) materials provide a platform to facilitate novel optical and electronic material properties. These interactions are uniquely sensitive to the local energy landscape of the atomically thick 2D surface, which can be strongly influenced by defects that are introduced, either by design or as a byproduct of fabrication processes. Herein, we present density functional theory (DFT) calculations of the LC mesogen 4-cyan-4′-pentylbiphenyl (5CB) on graphene in the presence of a monovacancy (MV-G). We find that the monovacancy strengthens the binding of 5CB in the planar alignment and that the structure is lower in energy than the corresponding homeotropic structure. However, if the molecule is able to approach the monovacancy homeotropically, 5CB undergoes a chemical reaction, releasing 4.5 eV in the process. This reaction follows a step-by-step process gradually adding bonds, inserting the 5CB cyano group into MV-G. We conclude that this irreversible insertion reaction is likely spontaneous, potentially providing a new avenue for controlling both LC behavior and graphene properties.

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Section: Resultsmentioning

confidence: 99%

Insertion of the Liquid Crystal 5CB into Monovacancy Graphene

et al. 2022

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“…289,323,324 After that, in 2016, Zhang et al successfully provided direct experimental evidence of π magnetism induced by a single carbon vacancy in graphene, using a scanning tunneling microscope (STM). 322 They also showed that the splitting of the vacancy-induced graphene state is quite robust in both n-and p-type doping graphene.…”

Section: Metal-free Two-dimensional Spintronic Systemmentioning

confidence: 98%

Recent Advances in Graphene-like 2D Materials for Spintronics Applications

2019

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For the progressive development of spintronics as the next generation information technology source, it is essential to look for materials with high abundance, long spin lifetime, easy manipulation of spin current, and temperature/strain resistivity of spin properties. In this respect, the main group based two-dimensional (2D) semiconductors are systems of immense research interest in the field of spintronic devices for their novel characteristics and notable application in spintronics nanotechnology. The discovery of graphene set off the journey of 2D materials, and many of them have been identified as potential candidates for spintronics applications owing to their extraordinary properties and atomically thin structures. Since the last few decades, several theoretical and experimental reports agreed with the novel chemistry between 2D materials and nanoscale spintronic devices. This review highlights the most progressive and important theoretical and experimental studies of main group based 2D spintronics reported until present which have contributed to inspiring new spintronic devices and have given direction for further development. We have systematically discussed the main group based 2D spintronic materials in the two categories of metal incorporated and metal-free systems. Besides, vital focus is given to the useful theoretical techniques for spintronics studies and suitable designing of spintronic materials and devices. We have also briefly discussed the past, present, and future perspective of spintronic devices.

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“…Defects are always crucial to change the material properties in two dimensional systems. Vacancy can induce magnetism in case of graphene [17,18] but only the vacancy cannot induce it in MoS 2 [19,20]. In case of phosphorene, neither monovacancy nor strain alone can create magnetism, however, the interplay between monovacancy and the strain is able to induce effective magnetization in phospherene [21].…”

Section: Introductionmentioning

confidence: 99%

Tuning Structural and Electronic Properties of Phosphorene with Vacancies

Pantha¹,

Chauhan²,

Sharma³

et al. 2020

J. Nep. Phys. Soc.

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Two dimensional materials show multiple applications including in semiconductor devices and gaseous storage. We have carried out First-Principles calculations to study the geometrical structures, stability and electronic/magnetic properties of pristine as well as double vacancy phospherene. Calculations are based on Density Functional Theory (DFT) taking an account of van der Waals (vdW) interaction in the DFT-D2 approach within Generalized Gradient Approximation (GGA). Modeling and simulation have been performed with Quantum ESPRESSO (QE) codes. The supercell of 4×4 structure, whose building block is an orthogonal unit cell with four phosphorous atoms, is used to model the samples. Based on the stability of defected single layer phosphorene, a couple of structures (DV(5|8|5)-1 and DV(5|8|5)-2) have been considered to calculate their formation energy, band structure and other properties. Formation energy values find the former structure (DV(5|8|5)-1) more favorable to create than the later one. A band gap of 0.86eV for pristine phospherene, an excellent agreement with the experiment, validates the results of present calculations. The phosphorene with double vacancy, however, shows significant changes in electronic bands with reference to the pristine one. The band gap for DV(5|8|5)-1 and DV(5|8|5)-2 systems are found to be 1.01eV and 0.1 eV respectively. No magnetic moment in both the pure and defected (double vacancy) phospherene monolayer approves that only the vacancies are not enough to induce magnetic properties in phosphorene.

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Tunable magnetism of a single-carbon vacancy in graphene

Cited by 43 publications

References 47 publications

Insertion of the Liquid Crystal 5CB into Monovacancy Graphene

Insertion of the Liquid Crystal 5CB into Monovacancy Graphene

Recent Advances in Graphene-like 2D Materials for Spintronics Applications

Tuning Structural and Electronic Properties of Phosphorene with Vacancies

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