Prediction of two‐dimensional materials by the global optimization approach

Gu, Tianyu; Luo, Wenhua; Xiang, Hongjun

doi:10.1002/wcms.1295

Cited by 26 publications

(14 citation statements)

References 140 publications

(337 reference statements)

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“…This PSO algorithm has been proved as an efficient structure prediction method in many works. 34 The required structure relaxations were performed by PBE functional, as implemented in VASP code. In our PSO calculations, the population size is set to 48, and the number of generation was maintained at 30.…”

Section: Computational Detailsmentioning

confidence: 99%

Global minimum beryllium hydride sheet with novel negative Poisson's ratio: first-principles calculations

Aeberhard

et al. 2018

RSC Adv.

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As one of the most prominent metal-hydrides, beryllium hydride has received much attention over the past several decades, since 1978, and is considered as an important hydrogen storage material. By reducing the dimensionality from 3 to 2, the beryllium hydride monolayer is isoelectronic with graphene; thus the existence of its two-dimensional (2D) form is theoretically feasible and experimentally expected. However, little is known about its 2D form. In this work, by a global minimum search with the particle swarm optimization method via density functional theory computations, we predicted two new stable structures for the beryllium hydride sheets, named a-BeH 2 and b-BeH 2 monolayers. Both structures have more favorable thermodynamic stability than the recently reported planar square form (Nanoscale, 2017, 9, 8740), due to the forming of multicenter delocalized Be-H bonds. Utilizing the recently developed SSAdNDP method, we revealed that three-center-two-electron (3c-2e) delocalized Be-H bonds are formed in the a-BeH 2 monolayer, while for the b-BeH 2 monolayer, novel four-center-twoelectron (4c-2e) delocalized bonds are observed in the 2D system for the first time. These unique multicenter chemical bonds endow both a-and b-BeH 2 with high structural stabilities, which are further confirmed by the absence of imaginary modes in their phonon spectra, the favorable formation energies comparable to bulk and cluster beryllium hydride, and the high mechanical strength. These results indicate the potential for experimental synthesis. Furthermore, both a-and b-BeH 2 are widebandgap semiconductors, in which the a-BeH 2 has unusual mechanical properties with a negative Poisson's ratio of À0.19. If synthesized, it would attract interest both in experiment and theory, and be a new member of the 2D family isoelectronic with graphene.

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Section: Computational Detailsmentioning

confidence: 99%

Global minimum beryllium hydride sheet with novel negative Poisson's ratio: first-principles calculations

Aeberhard

et al. 2018

RSC Adv.

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“…The PSO method within the evolutionary scheme as implemented in the CALYPSO code [32] was employed to predict the low-energy structures of 2D Mg 3 C 2 monolayers. This method has been used to predict a number of 2D materials successfully [33]. In this PSO simulation, the population size and the number of generation were set to be 50 and 30, respectively.…”

Section: Methodsmentioning

confidence: 99%

Half-metallicity in a honeycomb–kagome-lattice Mg₃C₂ monolayer with carrier doping

Pan

Zhang

et al. 2018

Phys. Chem. Chem. Phys.

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To obtain high-performance spintronic devices with high integration density, two-dimensional (2D) half-metallic materials are highly desired. Herein, we proposed a stable 2D material, i.e., the Mg3C2 monolayer, with a honeycomb-kagome lattice based on the particle-swarm optimization algorithm and first-principles calculations. This monolayer is an anti-ferromagnetic (AFM) semiconductor in its ground state. We have also demonstrated that a transition from an AFM semiconductor to a ferromagnetic half-metal in this 2D material can be induced by carrier (electron or hole) doping. The half-metallicity arises from the 2pz orbitals of the carbon (C) atoms for the electron-doped system and from the C 2px and 2py orbitals in the case of hole doping. Our findings highlight a new promising material with controllable magnetic and electronic properties towards 2D spintronic applications.

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“…Neither material is useful in electronics devices, which would require band gaps in between these two extremes. In the past, first-principles calculations based upon density functional theory (DFT) have been used to predict 2D materials comprised of main group atoms with a wide range of band gaps. − Moreover, it has been hypothesized that, because graphene and h-BN both possess a honeycomb structure, it may be possible to synthesize an analogous layered hexagonal material containing boron, carbon, and nitrogen (h-BCN) with a band gap that can be tuned to a desired value. Previous studies have investigated h-BCN experimentally − and theoretically. − Within this laboratory experiment, students explore this hypothesis by performing DFT calculations.…”

Section: Introductionmentioning

confidence: 99%

The Computational Design of Two-Dimensional Materials

et al. 2019

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A computational laboratory experiment investigating molecular models for hexagonal boron–carbon–nitrogen sheets (h-BCN) was developed and employed in an upper-level undergraduate chemistry course. Students used the Avogadro user interface for molecular editing and the WebMO interface for the quantum computational workflow. Density functional theory calculations were carried out to compare the electronic structures, relative energies, and other properties of mono-, di-, and tetrameric h-BCN molecular models. Experimental precursor molecules and other analogous single-layer two-dimensional (2D) materials were studied as well. These computations exemplified how electronic properties such as the band gaps of potentially useful 2D materials can be finely tuned by varying chemical structure.

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Prediction of two‐dimensional materials by the global optimization approach

Cited by 26 publications

References 140 publications

Global minimum beryllium hydride sheet with novel negative Poisson's ratio: first-principles calculations

Global minimum beryllium hydride sheet with novel negative Poisson's ratio: first-principles calculations

Half-metallicity in a honeycomb–kagome-lattice Mg₃C₂ monolayer with carrier doping

The Computational Design of Two-Dimensional Materials

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Prediction of two‐dimensional materials by the global optimization approach

Cited by 26 publications

References 140 publications

Global minimum beryllium hydride sheet with novel negative Poisson's ratio: first-principles calculations

Global minimum beryllium hydride sheet with novel negative Poisson's ratio: first-principles calculations

Half-metallicity in a honeycomb–kagome-lattice Mg3C2 monolayer with carrier doping

The Computational Design of Two-Dimensional Materials

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Half-metallicity in a honeycomb–kagome-lattice Mg₃C₂ monolayer with carrier doping