Title: Straintronic Effect on Phonon-Mediated Superconductivity of Nb2CT2 (T = O, S, Se, or Te) MXenes

Journal Article · · Journal of Physical Chemistry. C
 [1];  [1];  [1];  [1];  [1];  [1];  [1];  [1]; ORCiD logo [1];  [2]; ORCiD logo [3]
  1. Yantai University (China)
  2. Iowa State Univ., Ames, IA (United States)
  3. Iowa State Univ., Ames, IA (United States); Ames Lab., Ames, IA (United States)
+ Show Author Affiliations

Here, the electronic structures, phonon dispersions, and electron–phonon coupling of Nb2CT2 (T = O, S, Se, or Te) MXenes were investigated via first-principles calculations. Different models of Nb2CT2 were constructed, and the results show that the low-energy models of Nb2CT2 are intrinsic phonon-mediated superconductors. Of the four Nb2CT2 MXenes, Nb2CO2 MXene exhibits the largest superconducting critical temperature ($$T_c$$) of 14.43 K. The existence of soft modes induced by Kohn anomalies and the contribution of Nb atoms to the Fermi level lead to strong electron–phonon coupling (λ = 0.92) in Nb2CO2 MXene. The $$T_c$$ of Nb2CO2 is further enhanced by biaxial tensile strain and reaches up to 18.28 K under 4% tensile strain. The predicted $$T_c$$ of Nb2CS2 is 4.5 K, which is comparable with experimental data. These findings will further stimulate the search for superconducting MXenes.

Research Organization:
Ames Laboratory (AMES), Ames, IA (United States); Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center (NERSC)
Sponsoring Organization:
National Natural Science Foundation of China (NSFC); Natural Science Foundation of Shandong Province; USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division
Grant/Contract Number:
AC02-07CH11358
OSTI ID:
1915389
Report Number(s):
IS-J-10,720
Journal Information:
Journal of Physical Chemistry. C, Journal Name: Journal of Physical Chemistry. C Journal Issue: 7 Vol. 126; ISSN 1932-7447
Publisher:
American Chemical SocietyCopyright Statement
Country of Publication:
United States
Language:
English

References (66)

Novel Electronic and Magnetic Properties of Two-Dimensional Transition Metal Carbides and Nitrides journal December 2012
MXene Composite and Coaxial Fibers with High Stretchability and Conductivity for Wearable Strain Sensing Textiles journal February 2020
Positioning MXenes in the Photocatalysis Landscape: Competitiveness, Challenges, and Future Perspectives journal July 2020
Two-Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2 journal August 2011
Amine-Assisted Delamination of Nb 2 C MXene for Li-Ion Energy Storage Devices journal April 2015
One-Step Synthesis of Nb 2 O 5 /C/Nb 2 C (MXene) Composites and Their Use as Photocatalysts for Hydrogen Evolution journal January 2018
Strain‐tunable electronic properties and optical properties of Hf 2 CO 2 MXene journal July 2020
Graphene and MXene-based transparent conductive electrodes and supercapacitors journal January 2019
Conductive transparent V 2 CT x (MXene) films journal March 2018
Fe 2 C monolayer: An intrinsic ferromagnetic MXene journal July 2017
MXene-based photocatalysts journal November 2020
2D Ti2C (MXene) as a novel highly efficient and selective agent for photothermal therapy journal May 2019
Two-dimensional MXene/cobalt nanowire heterojunction for controlled drug delivery and chemo-photothermal therapy journal November 2020
Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems using density-functional theory journal June 1999
Thermoelectric Performance of the MXenes M 2 CO 2 (M = Ti, Zr, or Hf) journal February 2016
Assessment of Sulfur-Functionalized MXenes for Li-Ion Battery Applications journal September 2020
Two-Dimensional Carbonitride MXenes as an Efficient Electrocatalyst for Hydrogen Evolution journal February 2021
Investigation on the Structure–Performance Correlation of TiC MXenes as Cathode Catalysts for Li-O2 Batteries journal September 2021
Two-Dimensional MXenes as Catalysts for Electrochemical Hydrogen Evolution: A Computational Screening Study journal June 2017
Strain Effect on the Superconductivity in Borophenes journal July 2018
Strain–Spintronics: Modulating Electronic and Magnetic Properties of Hf2MnC2O2 MXene by Uniaxial Strain journal April 2019
Pronounced Enhancement of Superconductivity in ZrN via Strain Engineering journal February 2021
Two-Dimensional Transition Metal MXene-Based Photocatalysts for Solar Fuel Generation journal June 2019
Superior Thermoelectric Performance of Ordered Double Transition Metal MXenes: Cr2TiC2T2 (T = −OH or −F) journal September 2019
Multifunctional Ti3C2Tx MXene Composite Hydrogels with Strain Sensitivity toward Absorption-Dominated Electromagnetic-Interference Shielding journal January 2021
MXenes: Two-Dimensional Building Blocks for Future Materials and Devices journal April 2021
Tuning Noncollinear Spin Structure and Anisotropy in Ferromagnetic Nitride MXenes journal May 2018
Shape-Adaptable 2D Titanium Carbide (MXene) Heater journal May 2019
New Two-Dimensional Niobium and Vanadium Carbides as Promising Materials for Li-Ion Batteries journal October 2013
Strain Induced Band Dispersion Engineering in Si Nanosheets journal November 2011
Strain-Driven Electronic Band Structure Modulation of Si Nanowires journal May 2008
Theoretical dissection of superconductivity in two-dimensional honeycomb borophene oxide B2O crystal with a high stability journal July 2020
Two-dimensional molybdenum carbides: potential thermoelectric materials of the MXene family journal January 2014
All-MXene (2D titanium carbide) solid-state microsupercapacitors for on-chip energy storage journal January 2016
Solution-processed titanium carbide MXene films examined as highly transparent conductors journal January 2016
MXene: a promising photocatalyst for water splitting journal January 2016
Strain-mediated type-I/type-II transition in MXene/Blue phosphorene van der Waals heterostructures for flexible optical/electronic devices journal January 2017
Fluorine-free preparation of titanium carbide MXene quantum dots with high near-infrared photothermal performances for cancer therapy journal January 2017
The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers journal January 2018
Predicting stable phase monolayer Mo 2 C (MXene), a superconductor with chemically-tunable critical temperature journal January 2017
Superconductivity in two-dimensional phosphorus carbide (β 0 -PC) journal January 2018
Novel structures of two-dimensional tungsten boride and their superconductivity journal January 2019
Emergence of superconductivity in a Dirac nodal-line Cu 2 Si monolayer: ab initio calculations journal January 2019
Superconductivity in predicted two dimensional XB 6 (X = Ga, In) journal January 2020
First-principles exploration of superconductivity in MXenes journal January 2020
Stress-induced band gap tuning in ⟨112⟩ silicon nanowires journal December 2007
Controlling topological electronic structure of multifunctional MXene layer journal August 2018
QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials journal September 2009
Structural, mechanical and electronic properties of two-dimensional chlorine-terminated transition metal carbides and nitrides journal January 2020
The strain effect on superconductivity in phosphorene: a first-principles prediction journal March 2015
A review on MXene for energy storage application: effect of interlayer distance journal February 2020
Nonadiabatic Kohn Anomaly in Heavily Boron-Doped Diamond journal July 2017
Transition Temperature of Strong-Coupled Superconductors journal March 1968
Transition temperature of strong-coupled superconductors reanalyzed journal August 1975
Efficient pseudopotentials for plane-wave calculations journal January 1991
Large-gap two-dimensional topological insulator in oxygen functionalized MXene journal August 2015
Strongly enhanced superconductivity in doped monolayer MoS 2 by strain journal July 2016
Thermoelectric performance of functionalized Sc 2 C MXenes journal July 2016
Theoretical prediction of two-dimensional functionalized MXene nitrides as topological insulators journal November 2017
Image of the Fermi Surface in the Vibration Spectrum of a Metal journal May 1959
Generalized Gradient Approximation Made Simple journal October 1996
Kohn Anomalies and Electron-Phonon Interactions in Graphite journal October 2004
Electron-phonon coupling superconductivity in two-dimensional orthorhombic MB6 (M=Mg,Ca,Ti,Y) and hexagonal MB6 (M=Mg,Ca,Sc,Ti) journal November 2020
Covalent surface modifications and superconductivity of two-dimensional metal carbide MXenes journal July 2020
Role of the surface effect on the structural, electronic and mechanical properties of the carbide MXenes journal July 2015
Two-dimensional MXene-based materials for photothermal therapy journal April 2020

Similar Records

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Layers
Oscillation
Phonons
Superconductivity
Two dimensional materials