A theoretical study on the electronic property of a new two-dimensional material molybdenum dinitride

Wu, Haiping; Qian, Yan; Lu, Ruifeng; Tan, Weishi

doi:10.1016/j.physleta.2015.12.017

Cited by 28 publications

(17 citation statements)

References 31 publications

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“…The cohesive energy per formula unit is defined as E coh = E Re +E N2 −E ReN2 , where E Re and E N2 are the total energies of isolated Re atom and N 2 molecule. The cohesive energies 6.44 eV is much larger than 1.87 eV for the case of MoN 2 [54], which reveals that the synthesis of the buckled ReN 2 monolayer is accomplishable. In order to analyze the dynamical stability of the 2D tetragonal structure, the phonon spectrum calculations are performed by using the PHONOPY program [41], and the calculated results are presented in FIG.…”

Section: A Structures and Stabilitymentioning

confidence: 87%

Superior ionic and electronic properties of ReN₂ monolayers for Na-ion battery electrodes

Zhang

Liu

2018

Nanotechnology

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Excellent monolayer electrode materials can be used to design high-performance alkali-metal-ion batteries. Here, we propose two-dimensional ReN monolayers as superior sodium-ion battery materials. Our total energy optimization results in a buckled tetragonal structure for the ReN monolayer, and our phonon spectrum and elastic moduli prove that it is dynamically and mechanically stable. Further investigations show that it is metallic and still keeps its metallic feature after the adsorption of Na or K atoms, and the adsorption of Na (or K) atoms changes the lattice parameters by 3.2% (or 3.8%) at most. Its maximum capacity reaches 751 mA h g for Na-ion batteries or 250 mA h g for K-ion batteries, and the diffusion barrier is only 0.027 eV for the Na atom or 0.127 eV for the K atom. The small lattice changes, high storage capacity, metallic feature, and extremely low ion diffusion barriers make the ReN monolayers a superior electrode material for Na-ion rechargeable batteries with ultrafast charging/discharging processes.

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Section: A Structures and Stabilitymentioning

confidence: 87%

Superior ionic and electronic properties of ReN₂ monolayers for Na-ion battery electrodes

Zhang

Liu

2018

Nanotechnology

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“…Fortunately, motivated by the exfoliation of graphene [4,5], researchers put a great of their work into designing new 2D materials or tuning properties of the existing 2D materials via theoretical or experimental methods. For instance, h-BN sheet, borophene, phosphorene, germanene, silicene, 2D transition metal dichalcogenides and 2D transition metal dinitride are reported in succession [6][7][8][9][10][11][12][13][14]. A lot of methods, such as strain, vacancy, electric field, and so on are employed to regulate the properties of 2D materials [15][16][17][18].…”

Section: Introductionmentioning

confidence: 99%

Atomically thin mononitrides SiN and GeN: New two-dimensional wide band gap semiconductors

Qian

Zhu

et al. 2018

EPL

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Low-dimensional Si-based semiconductors are unique materials that can both match well with the Si-based electronics and satisfy the demand of miniaturization in modern industry. Owing to the lack of such materials, many researchers put their efforts into this field. In this work, employing a swarm structure search method and density functional theory, we theoretically predict two-dimensional atomically thin mononitrides SiN and GeN, both of which present semiconducting nature. Furthermore study shows that SiN and GeN behave as indirect band gap semiconductors with the gap of 1.75 and 1.20 eV, respectively. The ab initio molecular dynamics calculation tells that both two mononitrides can exist stably even at extremely high temperature of 2000 K. Notably, electron mobilities are evaluated as ∼0.888×10 3 cm 2 V −1 s −1 and ∼0.413×10 3 cm 2 V −1 s −1 for SiN and GeN, respectively. The present work expands the family of low-dimensional Si-based semiconductors.

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“…, where E Re and E N 2 are the total energies of isolated Re atom and N 2 molecule. These cohesive energies, 6.11 and 6.44 eV, are much larger than 1.87 eV for the case of MoN 2 30 . In order to analyze the dynamical stability of these two 2D structures, the phonon spectrum calculations are performed by using the PHONOPY program 26 , which is based on the density functional perturbation theory.…”

Section: A Structures and Stabilitymentioning

confidence: 71%

Two-dimensional ReN$_2$ materials from first principles

Zhang¹,

Liu²

2016

Preprint

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The discovery of graphene makes it highly desirable to seek new two-dimensional materials. Through first-principles investigation, we predict two-dimensional materials of ReN2: honeycomb and tetragonal structures. The phonon spectra establish the dynamical stability for both of the two structures, and the calculated in-plane stiffness constants proves their mechanical stability. The energy bands near the Fermi level consist of N-p and Re-d orbitals for the honeycomb structure, and are mainly from Re d orbitals for the tetragonal structure. While the tetragonal structure is non-magnetic, the honeycomb structure has N-based ferromagnetism, which will transit to antiferromagnetism under 14% biaxial strain. The calculated electron localization function and spin density indicate that direct N-N bond can occur only in the honeycomb structure. The ferromagnetism allows us to distinguish the two 2D phases easily. The tetragonal phase has lower energy than the honeycomb one, which means that the tetragonal phase is more stable, but the hexagonal phase has much larger bulk, shear, and Young's muduli than the tetragonal phase. The tetragonal phase is a three-bands metal, and the hexagonal phase is a ferromagnetic semi-metal. The special structural, electronic, magnetic, and optical properties in the honeycomb and tetragonal structures make them promising for novel applications.

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A theoretical study on the electronic property of a new two-dimensional material molybdenum dinitride

Cited by 28 publications

References 31 publications

Superior ionic and electronic properties of ReN₂ monolayers for Na-ion battery electrodes

Superior ionic and electronic properties of ReN₂ monolayers for Na-ion battery electrodes

Atomically thin mononitrides SiN and GeN: New two-dimensional wide band gap semiconductors

Two-dimensional ReN$_2$ materials from first principles

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A theoretical study on the electronic property of a new two-dimensional material molybdenum dinitride

Cited by 28 publications

References 31 publications

Superior ionic and electronic properties of ReN2 monolayers for Na-ion battery electrodes

Superior ionic and electronic properties of ReN2 monolayers for Na-ion battery electrodes

Atomically thin mononitrides SiN and GeN: New two-dimensional wide band gap semiconductors

Two-dimensional ReN$_2$ materials from first principles

Contact Info

Product

Resources

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Superior ionic and electronic properties of ReN₂ monolayers for Na-ion battery electrodes

Superior ionic and electronic properties of ReN₂ monolayers for Na-ion battery electrodes