AA-Stacked Borophene-Graphene Bilayer with Covalent Bonding: <i>Ab Initio</i> Investigation of Structural, Electronic and Elastic properties

Kochaev, A. I.; Katin, Konstantin P.; Maslov, Mikhail M.; Meftakhutdinov, R. M.

doi:10.1021/acs.jpclett.0c01443

Cited by 40 publications

(27 citation statements)

References 46 publications

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“…The calculated lattice constants of β0and β1-PC are a = 5.050 Å and b = 2.915 Å and a = 4.725 and b = 2.915, respectively. The results are in good agreement with the available references [4].…”

Section: Simulation Detailssupporting

confidence: 91%

“…In the last decade, the number of new two-dimensional (2D) materials has been constantly growing. Advanced theoretical and novel experimental approaches make it possible to obtain hybrid 2D materials [1][2][3][4]. Recent theoretical predictions [5,6] and experimental investigations [7] have proven the existence of several allotropes of a new 2D material, phosphorus carbide (PC).…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Dynamical stability and electronic structure of β-phosphorus carbide nanowires

Shcherbinin

Ustiuzhanina

Kistanov

2020

J. Micromech. Mol. Phys.

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In this work, [Formula: see text]-phosphorus carbide 1D nanowires (PCNWs) are investigated in the framework of density functional theory. The dynamical stability of the considered [Formula: see text]-PCNWs at 300[Formula: see text]K is verified using ab initio molecular dynamics calculations. According to the results on the band structure calculations, [Formula: see text]-PCNWs can be semiconductors, semimetals or metals depending on their size and form. Thus, owning to their unique shape and high tunability of electronic properties, [Formula: see text]-PCNWs may be used in optical and photovoltaic nanodevices.

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Section: Simulation Detailssupporting

confidence: 91%

Section: Introductionmentioning

confidence: 99%

Dynamical stability and electronic structure of β-phosphorus carbide nanowires

Shcherbinin

Ustiuzhanina

Kistanov

2020

J. Micromech. Mol. Phys.

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“…Machine‐learning‐based methods have recently been gaining remarkable attention to address critical challenges in diverse fields, also in materials science. [ 14–22 ] In order to explore the mechanical and structural properties of novel materials and nanostructures, [ 23–29 ] machine‐learning interatomic potentials (MLIPs) [ 30–34 ] show extraordinary capabilities. MLIPs are trained over the first‐principles datasets, and thus they not only exhibit the same order of accuracy but also have the inherent flexibility to study diverse compositions.…”

Section: Introductionmentioning

confidence: 99%

First‐Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine‐Learning Interatomic Potentials

et al. 2021

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Density functional theory calculations are robust tools to explore the mechanical properties of pristine structures at their ground state but become exceedingly expensive for large systems at finite temperatures. Classical molecular dynamics (CMD) simulations offer the possibility to study larger systems at elevated temperatures, but they require accurate interatomic potentials. Herein the authors propose the concept of first‐principles multiscale modeling of mechanical properties, where ab initio level of accuracy is hierarchically bridged to explore the mechanical/failure response of macroscopic systems. It is demonstrated that machine‐learning interatomic potentials (MLIPs) fitted to ab initio datasets play a pivotal role in achieving this goal. To practically illustrate this novel possibility, the mechanical/failure response of graphene/borophene coplanar heterostructures is examined. It is shown that MLIPs conveniently outperform popular CMD models for graphene and borophene and they can evaluate the mechanical properties of pristine and heterostructure phases at room temperature. Based on the information provided by the MLIP‐based CMD, continuum models of heterostructures using the finite element method can be constructed. The study highlights that MLIPs were the missing block for conducting first‐principles multiscale modeling, and their employment empowers a straightforward route to bridge ab initio level accuracy and flexibility to explore the mechanical/failure response of nanostructures at continuum scale.

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“…[1][2][3][4] . This large family of materials presents unique properties, ranging from electronic to mechanical, [5][6][7] which largely account for the high research activity of the field. Fueling the rise of 2D materials, their prediction and discovery using computational methods are revealing their wide diversity, both structural and compositional.…”

mentioning

confidence: 99%

Family of Two-Dimensional Transition Metal Dichlorides: Fundamental Properties, Structural Defects, and Environmental Stability

Kistanov

Shcherbinin

Botella

et al. 2022

J. Phys. Chem. Lett.

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A large number of novel two-dimensional (2D) materials are constantly being discovered and deposited in databases. Consolidated implementation of machine learning algorithms and density functional theory (DFT)-based predictions have allowed the creation of several databases containing an unimaginable number of 2D samples. As the next step in this chain, the investigation leads to a comprehensive study of the functionality of the invented materials. In this work, a family of transition metal dichlorides have been screened out for systematic investigation of their structural stability, fundamental properties, structural defects, and environmental stability via DFT-based calculations. The work highlights the importance of using the potential of the invented materials and proposes a comprehensive characterization of a new family of 2D materials.

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AA-Stacked Borophene-Graphene Bilayer with Covalent Bonding: Ab Initio Investigation of Structural, Electronic and Elastic properties

Cited by 40 publications

References 46 publications

Dynamical stability and electronic structure of β-phosphorus carbide nanowires

Dynamical stability and electronic structure of β-phosphorus carbide nanowires

First‐Principles Multiscale Modeling of Mechanical Properties in Graphene/Borophene Heterostructures Empowered by Machine‐Learning Interatomic Potentials

Family of Two-Dimensional Transition Metal Dichlorides: Fundamental Properties, Structural Defects, and Environmental Stability

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