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Intrinsic Structural, Electrical, Thermal, And Mechanical Properties Of The Promising Conductor Mo2C MXene
Xian-Hu Zha, J. Yin, Y. Zhou, Qing Huang, Kan Luo, Jiajian Lang, J. Francisco, J. He, Shiyu Du
Published 2016 · Chemistry
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Mo2C, the newly synthesized MXene with a large lateral size and superconductivity property, has attracted increasing interest in material science. Employing first-principles density functional calculations, its intrinsic structural, electrical, thermal, and mechanical properties are investigated in this work. It is found that this MXene is nonmagnetic with a small molar volume. The electrical conductivity is predicted in the order of 106 Ω–1m–1, and its value is significantly influenced by doping. For thermal conductivity, both of the electron and phonon contributions are studied. At room temperature, the Mo2C’s thermal conductivity is determined to be 48.4 Wm–1 K–1, which can be further enhanced by increasing temperature and introducing n-type dopants. The specific heat and thermal expansion coefficient are also assessed, and their values at room temperature are calculated as 290 Jkg–1 K–1 and 2.26 × 10–6 K–1, respectively. Moreover, the thermal contraction of the MXene is found at low temperatures. Unde...
This paper references
Transport properties in the d-density wave state: Wiedemann-Franz law
W. Kim (2002)
New two-dimensional niobium and vanadium carbides as promising materials for Li-ion batteries.
M. Naguib (2013)
Novel Electronic and Magnetic Properties of Two‐Dimensional Transition Metal Carbides and Nitrides
M. Khazaei (2013)
Synthesis and Characterization of 2D Molybdenum Carbide (MXene)
Joseph Halim (2016)
Synthesis of two-dimensional molybdenum carbide, Mo2C, from the gallium based atomic laminate Mo2Ga2C
Rahele Meshkian (2015)
The Thermal Expansion of Pure Metals. II: Molybdenum, Palladium, Silver, Tantalum, Tungsten, Platinum, and Lead
F. C. Nix (1942)
Conductive two-dimensional titanium carbide ‘clay’ with high volumetric capacitance
M. Ghidiu (2014)
Transparent Conductive Two-Dimensional Titanium Carbide Epitaxial Thin Films
Joseph Halim (2014)
Stretching and breaking of ultrathin MoS2.
S. Bertolazzi (2011)
Dynamical matrices, born effective charges, dielectric permittivity tensors, and interatomic force constants from density-functional perturbation theory
X. Gonze (1997)
Size dependence of thermal properties of armchair carbon nanotubes: a first-principles study
M. U. Kahaly (2007)
Synthesis of two-dimensional titanium nitride Ti4N3 (MXene).
Patrick Urbankowski (2016)
Point defect weakened thermal contraction in monolayer graphene.
Xian-Hu Zha (2014)
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data
K. Momma (2011)
A Two-Dimensional Zirconium Carbide by Selective Etching of Al3C3 from Nanolaminated Zr3Al3C5.
J. Zhou (2016)
Role of the surface effect on the structural, electronic and mechanical properties of the carbide MXenes
Xian-Hu Zha (2015)
Elastic and Mechanical Properties of the MAX Phases
M. Barsoum (2011)
NMR reveals the surface functionalisation of Ti3C2 MXene.
Michael A. Hope (2016)
The thermal and electrical properties of the promising semiconductor MXene Hf2CO2
Xian-Hu Zha (2016)
Ideal strength and phonon instability in single-layer MoS 2
T. Li (2012)
Two-dimensional transition metal carbides.
M. Naguib (2012)
Large-area high-quality 2D ultrathin Mo2C superconducting crystals.
C. Xu (2015)
Synthesis and characterization of two-dimensional Nb4C3 (MXene).
M. Ghidiu (2014)
The Thermal Expansion of Pure Metals: Copper, Gold, Aluminum, Nickel, and Iron
F. C. Nix (1941)
A theoretical prediction of super high-performance thermoelectric materials based on MoS2/WS2 hybrid nanoribbons
Z. Zhang (2016)
First-principles analysis of MoS2/Ti2C and MoS2/Ti2CY2 (Y = F and OH) all-2D semiconductor/metal contacts
L. Gan (2013)
Van der Waals density functional for layered structures.
H. Rydberg (2003)
Superior thermal conductivity of single-layer graphene.
A. Balandin (2008)
Tuning thermal expansions of zinc oxide sheets by varying the layer thickness
Xian-Hu Zha (2014)
Remarkable Thermal Contraction in Small Size Single-Walled Boron Nanotubes
Xian-Hu Zha (2014)
Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes).
B. Anasori (2015)
Two-dimensional molybdenum carbides: potential thermoelectric materials of the MXene family.
M. Khazaei (2014)
First-principles calculations of the ferroelastic transition between rutile-type and CaCl2-type SiO2 at high pressures
Atsushi Togo (2008)
First principles study of two-dimensional early transition metal carbides
M. Kurtoğlu (2012)
Cation Intercalation and High Volumetric Capacitance of Two-Dimensional Titanium Carbide
M. R. Lukatskaya (2013)
BoltzTraP. A code for calculating band-structure dependent quantities
G. K. H. Madsen (2006)
Thermal conductivity of graphite in the basal plane
P. Klemens (1994)
Transport properties of the II–V semiconductor ZnSb
Daniel Eklöf (2013)
A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu.
S. Grimme (2010)
Two-dimensional nanocrystals produced by exfoliation of Ti3 AlC2.
M. Naguib (2011)
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Role of surface structure on Li-ion energy storage capacity of two-dimensional transition-metal carbides.
Y. Xie (2014)
Theory of Thermal Conduction in Thin Ceramic Films
P. Klemens (2001)
Promising electron mobility and high thermal conductivity in Sc2CT2 (T = F, OH) MXenes.
Xianhu Zha (2016)
Recent advances in MXene: Preparation, properties, and applications
Jincheng Lei (2015)
First-principles determination of the structural, vibrational and thermodynamic properties of diamond, graphite, and derivatives
N. Mounet (2005)
25th anniversary article: MXenes: a new family of two-dimensional materials.
M. Naguib (2014)
Generalized Gradient Approximation Made Simple.
Mo2C as a high capacity anode material: a first-principles study
D. Cakir (2016)
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Superconductivity of monolayer Mo2C: The key role of functional groups.
J. Zhang (2017)
Topological insulators in the ordered double transition metals M 2 ′ M ″ C 2 MXenes ( M ′ = Mo , W; M ″ = Ti , Zr, Hf)
M. Khazaei (2016)
MXene Materials for Designing Advanced Separation Membranes.
H. E. Karahan (2020)
Functional MXene Materials: Progress of Their Applications.
Xiuqin Li (2018)
First-principles study on the mechanical properties of M2CT2 (M = Ti, Zr, Hf; T = O, F, OH) MXenes
Y. Lu (2019)
Recent Progress of MXene‐Based Nanomaterials in Flexible Energy Storage and Electronic Devices
Qi Yang (2018)
The compositional dependence of structural stability and resulting properties for Mn+1CnT2 (M = Sc, Ti, V; T = O, OH, F, Cl, Br and I; n = 1, 2): first-principle investigations
Y. Jiang (2020)
2D organ-like molybdenum carbide (MXene) coupled with MoS2 nanoflowers enhances the catalytic activity in the hydrogen evolution reaction
Jie Ren (2020)
Current Trends in MXene-Based Nanomaterials for Energy Storage and Conversion System: A Mini Review
K. Kannan (2020)
Robust mechanical tunability of 2D transition metal carbides via surface termination engineering: Molecular dynamics simulation
Y. I. Jhon (2020)
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Sunaina Rafiq (2020)
Enhanced Thermal Conductivity of Epoxy Composites Filled with 2D Transition Metal Carbides (MXenes) with Ultralow Loading
Ruiyang Kang (2019)
Two-dimensional MXenes for energy storage and conversion applications
Yijing Sun (2017)
Strong Surface-Bound Sulfur in Carbon Nanotube Bridged Hierarchical Mo2 C-Based MXene Nanosheets for Lithium-Sulfur Batteries.
Li-Ping Lv (2019)
Two‐Dimensional Transition Metal Carbides and Nitrides (MXenes): Synthesis, Properties, and Electrochemical Energy Storage Applications
Chuanfang Zhang (2020)
Synthesis, structure, properties and applications of MXenes: Current status and perspectives
Rodrigo Mantovani Ronchi (2019)
Tension-Tailored Electronic and Magnetic Switching of 2D Ti2NO2
Wenzhou Chen (2017)
Electron-phonon scattering limited intrinsic electrical conductivity of metallic MXenes X2C (X= Ti or Mo)
Ziang Jing (2021)
A Study of the Thermal Conductivity, Electrical Resistivity, and Microwave Absorption of Pressureless Sintered AlN–Y2O3–Mo and AlN–Y2O3–TiN Composites
V. I. Chasnyk (2020)
Clay-Inspired MXene-Based Electrochemical Devices and Photo-Electrocatalyst: State-of-the-Art Progresses and Challenges.
H. Wang (2018)
State of the art recent progress in two dimensional MXenes based gas sensors and biosensors: A comprehensive review
K. Deshmukh (2020)
Non-isothermal crystallization and thermal degradation kinetics of MXene/linear low-density polyethylene nanocomposites
X. Cao (2017)
Adsorption mechanisms of Mo2CrC2 MXenes as potential anode materials for metal-ion batteries: A first-principles investigation
Yi Xiao (2020)
Enhanced thermal properties of poly(vinylidene fluoride) composites with ultrathin nanosheets of MXene
Y. Cao (2017)
Coincident modulation of lattice and electron thermal transport performance in MXenes via surface functionalization.
Zhonglu Guo (2018)
Electronic Properties and Applications of MXenes from Ab Initio Calculations Perspective
M. Khazaei (2019)
Electronic properties and applications of MXenes: a theoretical review
M. Khazaei (2017)
Mo2B, an MBene member with high electrical and thermal conductivities, and satisfactory performances in lithium ion batteries
Xianhu Zha (2020)
Elastic properties of 2D Ti3C2Tx MXene monolayers and bilayers
A. Lipatov (2018)
The Recent Advances in the Mechanical Properties of Self-Standing Two-Dimensional MXene-Based Nanostructures: Deep Insights into the Supercapacitor
Yassmin Ibrahim (2020)
Topochemical synthesis of two-dimensional molybdenum carbide (Mo2C) via Na2CO3-Assited carbothermal reduction of 2H–MoS2
He-qiang Chang (2020)
Probing the Domain Architecture in 2D α-Mo2 C via Polarized Raman Spectroscopy.
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