Exploring of the structural stability, mechanical, electronic and optical properties of hydrogenated RE5Si4 (RE=Sc and Y) from first-principles calculations

Guo, Hui; Zhang, Xudong; Wang, Rui

doi:10.1016/j.vacuum.2022.111280

Cited by 3 publications

(3 citation statements)

References 38 publications

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“…All results in this study are calculated by means of the CASTEP code based on first-principles calculations [21]. The exchange-correlation energy is treated through Perdew-Burke-Ernzerhof functional of the generalized gradient approximation (GGA-PBE) [22].…”

Section: Methodsmentioning

confidence: 99%

Structural, electronic and optical properties of monolayer InGeX₃ (X = S, Se, Te) by first-principles calculations

Hu¹,

Zheng²,

Yuan³

et al. 2022

J. Phys.: Condens. Matter

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Recently, two-dimensional materials have attracted enormous attentions for electronic and optoelectronic applications owing to their unique surface structures and excellent physicochemical properties. Herein, the structural, electronic and optical properties of a series of novel monolayer InGeX3 (X = S, Se, Te) materials are investigated systematically by means of comprehensive first-principles calculations. All these three materials exhibit hexagonal symmetries and dynamical stabilities with no imaginary phonon mode. For monolayer InGeX3 (X = S, Se, Te), there exist obvious In-X ionic bonds and the partially covalent interactions of Ge-Ge and Ge-X. By using the HSE06 method, the band gaps of monolayer InGeX3 are predicted to 2.61, 2.24 and 1.80 eV, respectively. Meanwhile, the p-s orbital hybridizations are happened between X and In atoms in the conduction band regions and their interactions become smaller with the increase of X atomic number. In addition, the dielectric function, absorption coefficient and reflectivity spectra of monolayer InGeS3, InGeSe3 and InGeTe3 show the strong optical peaks along the in-plane direction in the UV light region. The definite bandgaps and optical properties make monolayer InGeX3 (X = S, Se, Te) materials viable candidates for future electronic and optoelectronic applications.

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Section: Methodsmentioning

confidence: 99%

Structural, electronic and optical properties of monolayer InGeX₃ (X = S, Se, Te) by first-principles calculations

Hu¹,

Zheng²,

Yuan³

et al. 2022

J. Phys.: Condens. Matter

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“…In the field of materials, the ratio of bulk modulus to shear modulus ( B / G ) is often used to evaluate the ductility and brittleness of materials. [ 26 ] The ductility of the material is proportional to the ratio of B / G , while the brittleness of the material is inversely proportional to the value of B / G . Among them, the critical value for judging ductile materials and brittle materials is about 1.75.…”

Section: Resultsmentioning

confidence: 99%

Pressure Dependence of Mechanical and Thermodynamic Properties of MAX‐Phase M₂GaC (M = Nb and Ta) from First‐Principles Calculations

Luo,

Xu,

et al. 2023

Physica Status Solidi (b)

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In this work, the high‐pressure impacts on the electronic, mechanical and thermodynamic properties of MAX phases M2GaC (M=Nb and Ta) were calculated through the first‐principles. The phonon dispersion results indicate that M2GaC (M=Nb and Ta) are dynamically stable. The elastic constants and elastic modulus of Nb2GaC and Ta2GaC increased with the pressure increase, while the elastic anisotropic three‐dimensional surface structure and projection diagram show that bulk modulus, shear modulus and Young's modulus all show anisotropy. The M2GaC (M=Nb and Ta) have metallic, covalent and ionic bonds. In addition, based on the Quasi‐harmonic Debye model, the effects of high pressure (0‐50GPa) and temperature (0‐2000K) on the thermodynamic properties of Nb2GaC and Ta2GaC are systematically studied. The constant pressure heat capacity and thermal expansion coefficient of Nb2GaC and Ta2GaC decrease with the increase of pressure, while the internal energy and Gibbs free energy of Nb2GaC and Ta2GaC increase with the increase of pressure. The sound velocity and k min increase with the pressure increase, and Nb2GaC has a higher thermal conductivity than Ta2GaC.This article is protected by copyright. All rights reserved.

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“…In this way, it will obtain the microscopic mechanism of material properties, which can be used to guide experimental studies and even to predict novel materials. In [ 11 ], the mechanical and optical properties of hydrogenated RE 5 Si 4 (RE = Sc and Y) were investigated, which provided theoretical support for the applications of rare-earth ultrahigh-temperature materials. In [ 12 ], the electronic structure and atomic-scale friction of graphene/ZrS 2 heterostructures were also simulated, which played an important role in the design of new lubricant two-dimensional materials for reducing friction.…”

Section: Introductionmentioning

confidence: 99%

Material Selection Analysis of New Partial Discharge Sensor Electrode Plate Based on First-Principles Study

Zhang

Zou

2023

Nanomaterials

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Graphene is well known for its electrical properties and can be used for sensor improvement. The first-principles study is one of the powerful tools to analyze and predict the performance of advanced materials. In this paper, microscopic material selection is performed for partial discharge sensor electrode plate materials based on first-principles study. By introducing graphene, six different microscopic electrode plate models are built based on the traditional metal electrode plates. Electrical properties including electronic structure, charge density and charge distribution of electrode plates are analyzed from the microscopic perspective when the actual partial discharge electric field is 1 V/m. Additionally, electrical transport properties of electrode plates are determined by electrical transport calculation. The results show that the double-layer graphene copper-clad electrode plate has better electrical transport capacity and higher gain characteristics when used in partial discharge sensors. This study fills the gap in the microscopic electric transport response mechanism of electrode plates, which can provide theoretical support for the improved design of partial discharge sensors.

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Exploring of the structural stability, mechanical, electronic and optical properties of hydrogenated RE5Si4 (RE=Sc and Y) from first-principles calculations

Cited by 3 publications

References 38 publications

Structural, electronic and optical properties of monolayer InGeX₃ (X = S, Se, Te) by first-principles calculations

Structural, electronic and optical properties of monolayer InGeX₃ (X = S, Se, Te) by first-principles calculations

Pressure Dependence of Mechanical and Thermodynamic Properties of MAX‐Phase M₂GaC (M = Nb and Ta) from First‐Principles Calculations

Material Selection Analysis of New Partial Discharge Sensor Electrode Plate Based on First-Principles Study

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Exploring of the structural stability, mechanical, electronic and optical properties of hydrogenated RE5Si4 (RE=Sc and Y) from first-principles calculations

Cited by 3 publications

References 38 publications

Structural, electronic and optical properties of monolayer InGeX3 (X = S, Se, Te) by first-principles calculations

Structural, electronic and optical properties of monolayer InGeX3 (X = S, Se, Te) by first-principles calculations

Pressure Dependence of Mechanical and Thermodynamic Properties of MAX‐Phase M2GaC (M = Nb and Ta) from First‐Principles Calculations

Material Selection Analysis of New Partial Discharge Sensor Electrode Plate Based on First-Principles Study

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Structural, electronic and optical properties of monolayer InGeX₃ (X = S, Se, Te) by first-principles calculations

Structural, electronic and optical properties of monolayer InGeX₃ (X = S, Se, Te) by first-principles calculations

Pressure Dependence of Mechanical and Thermodynamic Properties of MAX‐Phase M₂GaC (M = Nb and Ta) from First‐Principles Calculations