First-principles study on structural, electronic and elastic properties of graphene-like hexagonal Ti2C monolayer

Wang, Shun; Li, Jing-Xiao; Du, Yulei; Cui, Chong

doi:10.1016/j.commatsci.2013.11.025

Cited by 116 publications

(55 citation statements)

References 30 publications

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“…By the way, shear modulus, (G) defines the resistance to shape change caused by a shearing force 23,24 . Young modulus (E) is the resistance to uniaxial tensions and gives the stiffness degree i.e., the higher the value of E, the stiffer is the material 25,26 . From the prevalent physical equation of bulk modulus (B = ΔP/ΔV) one can expect an increment for B due its direct proportion to applied pressure.…”

Section: Resultsmentioning

confidence: 99%

Phase transition and elasticity of gallium arsenide under pressure

Güler

2014

Mat. Res.

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Geometry optimization calculations were performed for some structural, elastic and mechanical properties of gallium arsenide (GaAs) under pressures up to 25 GPa. On contrast to previous works, a recent Stillinger-Weber type potential was used for the first time to elaborate the pressure dependence aspects of GaAs. B3→B1 phase transition pressure was determined as 17 GPa. Pressure dependence of density, typical cubic elastic constants, bulk, shear, and Young moduli, Poisson ratio, elastic velocities, anisotropy parameter, Kleinman parameter, elastic anisotropy degree, and stability conditions of GaAs were also evaluated. Dverall, our results are satisfactory and can be helpful for future investigations of GaAs under pressure.

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Section: Resultsmentioning

confidence: 99%

Phase transition and elasticity of gallium arsenide under pressure

Güler

2014

Mat. Res.

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“…To this point, the electronic [34], dielectric [35], magnetic [36][37][38][39], elastic [40], thermoelectric [41], and optical properties [42] of MXene have been reported via theoretical computations. Few experiments have yet strongly confirmed these predictions.…”

Section: Electronic Propertiesmentioning

confidence: 99%

Recent advances in MXene: Preparation, properties, and applications

2015

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Owing to the exceptional properties of graphene, intensive studies have been carried out on novel two-dimensional (2D) materials. In the past several years, an elegant exfoliation approach has been used to successfully create a new family of 2D transition metal carbides, nitrides, and carbonitrides, termed MXene, from layered MAX phases. More recently, some unique properties of MXene have been discovered leading to proposals of potential applications. In this review, we summarize the latest progress in development of MXene from both a theoretical and experimental view, with emphasis on the possible applications.

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“…目前关于 MXene 的理论研究主要基于第一性原理计算。理论研究的重点主要在于 MXene 结构参数的计算以及其结构参数与前驱体 MAX 相参数的比较, 并且预测了其化学键合特征、稳定性、电子性质、磁性能和力学性能等 [36][37][38][39][40][41][42][43][44][45][46] [37] 利用第一性原理计算了结合能, 发现随着 n 值的增大,…”

Section: 理论计算与模拟unclassified

Research Progress of Novel Two-dimensional Material MXene

Zhang¹,

Cao²,

Wang³

2017

Journal of Inorganic Materials

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MXene is a new family of two-dimensional transition metal carbides or carbonitrides with graphene-like 2D morphology. The chemical formula of MXene is M n+1 X n T z , where M is an early transition metal, X is C and/or N, T stands for surface-terminating functional groups like F-, OH-, O 2-, etc., and n = 1, 2, or 3. It can be achieved by selective etching of the A element from the MAX phases, and HF is an etchant mostly used. First-principles calculations about MXene have been performed to reveal the structure and properties. MXene has also been found to have a unique two-dimensional layered structure, large specific surface area and good electrical conductivity, stability, magnetic and mechanical properties, and thus it is promising in many fields, including energy storage, catalysis and adsorption. This article reviews the quite recent progress of MXene based on theoretical and experimental considerations, especially its structure, synthesis, and applications. Finally, the suggestions about existing challenges and future developments are proposed. MXene is expected to be used for more various applications with further extensive research.

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First-principles study on structural, electronic and elastic properties of graphene-like hexagonal Ti2C monolayer

Cited by 116 publications

References 30 publications

Phase transition and elasticity of gallium arsenide under pressure

Phase transition and elasticity of gallium arsenide under pressure

Recent advances in MXene: Preparation, properties, and applications

Research Progress of Novel Two-dimensional Material MXene

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