An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

Wang, Yanchao; Miao, Maosheng; Lv, Jian; Zhu, Li; Yin, Ketao; Liu, Hanyu; Ma, Yanming

doi:10.1063/1.4769731

Cited by 287 publications

(200 citation statements)

References 51 publications

(43 reference statements)

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“…7 This approach was subsequently extended to search multi-layer structures. 30 In this later development, it requires the number of layers and number of atoms in each layer as the input 30 when searching a multi-layer Q2D structure. However, this information is not always known prior to the search of a new Q2D system, which limits its usage.…”

Section: Methodsmentioning

confidence: 99%

Prediction of Silicon-Based Layered Structures for Optoelectronic Applications

Luo¹,

Gong

et al. 2014

J. Am. Chem. Soc.

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A method based on the particle swarm optimization (PSO) algorithm is presented to design quasi-two-dimensional (Q2D) materials. With this development, various single-layer and bi-layer materials in C, Si, Ge, Sn, and Pb were predicted. A new Si bi-layer structure is found to have a much-favored energy than the previously widely accepted configuration. Both single-layer and bi-layer Si materials have small band gaps, limiting their usages in optoelectronic applications. Hydrogenation has therefore been used to tune the electronic and optical properties of Si layers. We discover two hydrogenated materials of layered Si 8 H 2 and Si 6 H 2 possessing quasi-direct band gaps of 0.75 eV and 1.59 eV, respectively. Their potential applications for light emitting diode and photovoltaics are proposed and discussed. Our study opened up the possibility of hydrogenated Si layered materials as next-generation optoelectronic devices.

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Section: Methodsmentioning

confidence: 99%

Prediction of Silicon-Based Layered Structures for Optoelectronic Applications

Luo¹,

Gong

et al. 2014

J. Am. Chem. Soc.

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“…[33][34][35] The key feature of this methodology is its capability of predicting the ground-state stable structure of materials with only the knowledge of chemical composition at given external conditions (for example, pressure), not relying on any prior known structural information. Its validity in crystal structure prediction has been robustly demonstrated by its successful applications in a variety of material systems, ranging from elements to binary and ternary compounds.…”

Section: Computational Approachesmentioning

confidence: 99%

N₂H: a novel polymeric hydronitrogen as a high energy density material

et al. 2015

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ABSTRACT:The polymeric phase of nitrogen connected by the lower (than three) order N-N bonds has been long sought after for the potential application as high energy density materials. Here we report a hitherto unknown polymeric N 2 H phase discovered in the high-pressure hydronitrogen system by first-principle structure search method based on particle swarm optimization algorithm. This polymeric hydronitrogen consists of quasi-one-dimensional infinite armchair-like polymeric N chains, where H atoms bond with two adjacent N located at one side of armchair edge. It is energetically stable against decomposition above ~33 GPa, and shows novel metallic feature as the result of pressure-enhanced charge transfer and delocalization of π electrons within the infinite nitrogen chains. The high energy density (~4.40 KJ/g), high nitrogen content (96.6%), as well as relatively low stabilization pressure, make it a possible candidate for high energy density applications. It also has lattice dynamical stability down to the ambient pressure, allowing for the possibility of kinetic stability with respect to variations of external conditions. Experimental synthesis of this novel phase is called for.

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“…The use of fingerprint distances in energy landscape as search space metric 113 is less productive since an identical fingerprint distance would correspond to infinite number of structures. 114,115 Currently, CALYPSO has many attractive features including predictions of the energetically stable/metastable structures at given chemical compositions for isolated nanoparticles/clusters or molecules, 115 2D layers (single/ multi layers and buckled layers), 116 25,27 have already received the experimental confirmation. Below, we discuss three examples on the successful applications of CALYPSO into HP structures.…”

Section: Methods Based On Particle Swarm Optimization Algorithmmentioning

confidence: 99%

Perspective: Crystal structure prediction at high pressures

Wang

2014

The Journal of Chemical Physics

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124

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Crystal structure prediction at high pressures unbiased by any prior known structure information has recently become a topic of considerable interest. We here present a short overview of recently developed structure prediction methods and propose current challenges for crystal structure prediction. We focus on first-principles crystal structure prediction at high pressures, paying particular attention to novel high pressure structures uncovered by efficient structure prediction methods. Finally, a brief perspective on the outstanding issues that remain to be solved and some directions for future structure prediction researches at high pressure are presented and discussed. © 2014 AIP Publishing LLC.

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An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

Cited by 287 publications

References 51 publications

Prediction of Silicon-Based Layered Structures for Optoelectronic Applications

Prediction of Silicon-Based Layered Structures for Optoelectronic Applications

N₂H: a novel polymeric hydronitrogen as a high energy density material

Perspective: Crystal structure prediction at high pressures

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An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

Cited by 287 publications

References 51 publications

Prediction of Silicon-Based Layered Structures for Optoelectronic Applications

Prediction of Silicon-Based Layered Structures for Optoelectronic Applications

N2H: a novel polymeric hydronitrogen as a high energy density material

Perspective: Crystal structure prediction at high pressures

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Product

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N₂H: a novel polymeric hydronitrogen as a high energy density material