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Title: The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers

Abstract

The structural model ( i.e. adsorption site of oxygen atom on the surface of MXene) has a paramount impact on the electronic and thermoelectric properties of MXene crystals, which can be exploited to engineer the thermoelectric properties of these materials.

Authors:
ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]; ORCiD logo [4]
  1. Department of Physics, Faculty of Science, Dokuz Eylul University, Izmir, Turkey
  2. Department of Physics and Astrophysics, University of North Dakota, Grand Forks, USA
  3. Chemical Sciences and Engineering Division, Argonne National Laboratory, Argonne, USA
  4. Department of Mechanical Engineering, Faculty of Engineering, Anadolu University, Eskisehir, Turkey
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1435477
Grant/Contract Number:  
AC02-06CH11357
Resource Type:
Publisher's Accepted Manuscript
Journal Name:
Nanoscale
Additional Journal Information:
Journal Name: Nanoscale Journal Volume: 10 Journal Issue: 18; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry (RSC)
Country of Publication:
United Kingdom
Language:
English

Citation Formats

Sarikurt, Sevil, Çakır, Deniz, Keçeli, Murat, and Sevik, Cem. The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers. United Kingdom: N. p., 2018. Web. doi:10.1039/C7NR09144C.
Sarikurt, Sevil, Çakır, Deniz, Keçeli, Murat, & Sevik, Cem. The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers. United Kingdom. doi:10.1039/C7NR09144C.
Sarikurt, Sevil, Çakır, Deniz, Keçeli, Murat, and Sevik, Cem. Mon . "The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers". United Kingdom. doi:10.1039/C7NR09144C.
@article{osti_1435477,
title = {The influence of surface functionalization on thermal transport and thermoelectric properties of MXene monolayers},
author = {Sarikurt, Sevil and Çakır, Deniz and Keçeli, Murat and Sevik, Cem},
abstractNote = {The structural model ( i.e. adsorption site of oxygen atom on the surface of MXene) has a paramount impact on the electronic and thermoelectric properties of MXene crystals, which can be exploited to engineer the thermoelectric properties of these materials.},
doi = {10.1039/C7NR09144C},
journal = {Nanoscale},
number = 18,
volume = 10,
place = {United Kingdom},
year = {2018},
month = {1}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record
DOI: 10.1039/C7NR09144C

Citation Metrics:
Cited by: 9 works
Citation information provided by
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Works referenced in this record:

Synthesis and characterization of two-dimensional Nb 4 C 3 (MXene)
journal, January 2014

  • Ghidiu, M.; Naguib, M.; Shi, C.
  • Chem. Commun., Vol. 50, Issue 67
  • DOI: 10.1039/C4CC03366C

Lattice thermal conductivity of graphene flakes: Comparison with bulk graphite
journal, May 2009

  • Nika, D. L.; Ghosh, S.; Pokatilov, E. P.
  • Applied Physics Letters, Vol. 94, Issue 20
  • DOI: 10.1063/1.3136860

Generalized Gradient Approximation Made Simple
journal, October 1996

  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Acoustic Phonon Lifetimes and Thermal Transport in Free-Standing and Strained Graphene
journal, May 2012

  • Bonini, Nicola; Garg, Jivtesh; Marzari, Nicola
  • Nano Letters, Vol. 12, Issue 6, p. 2673-2678
  • DOI: 10.1021/nl202694m

Low lattice thermal conductivity of stanene
journal, February 2016

  • Peng, Bo; Zhang, Hao; Shao, Hezhu
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep20225

Two-dimensional Sc2C: A reversible and high-capacity hydrogen storage material predicted by first-principles calculations
journal, July 2014

  • Hu, Qianku; Wang, Haiyan; Wu, Qinghua
  • International Journal of Hydrogen Energy, Vol. 39, Issue 20, p. 10606-10612
  • DOI: 10.1016/j.ijhydene.2014.05.037

Extremely Low Lattice Thermal Conductivity and Point Defect Scattering of Phonons in Ag-doped (SnSe) 1– x (SnS) x Compounds
journal, May 2017


Thermoelectric performance of functionalized Sc 2 C MXenes
journal, July 2016


Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes)
journal, August 2015


Strongly anisotropic in-plane thermal transport in single-layer black phosphorene
journal, February 2015

  • Jain, Ankit; McGaughey, Alan J. H.
  • Scientific Reports, Vol. 5, Issue 1
  • DOI: 10.1038/srep08501

Synthesis of two-dimensional molybdenum carbide, Mo 2 C, from the gallium based atomic laminate Mo 2 Ga 2 C
journal, November 2015


Vibrational and mechanical properties of single layer MXene structures: a first-principles investigation
journal, July 2016


Phonon thermal conduction in graphene: Role of Umklapp and edge roughness scattering
journal, April 2009


Oxygen adsorption and dissociation during the oxidation of monolayer Ti2C
journal, January 2013

  • Gan, Li-Yong; Huang, Dan; Schwingenschlögl, Udo
  • Journal of Materials Chemistry A, Vol. 1, Issue 43
  • DOI: 10.1039/c3ta12032e

New Directions for Low-Dimensional Thermoelectric Materials
journal, April 2007

  • Dresselhaus, M. S.; Chen, G.; Tang, M. Y.
  • Advanced Materials, Vol. 19, Issue 8, p. 1043-1053
  • DOI: 10.1002/adma.200600527

Role of Surface Structure on Li-Ion Energy Storage Capacity of Two-Dimensional Transition-Metal Carbides
journal, April 2014

  • Xie, Yu; Naguib, Michael; Mochalin, Vadym N.
  • Journal of the American Chemical Society, Vol. 136, Issue 17
  • DOI: 10.1021/ja501520b

Cation Intercalation and High Volumetric Capacitance of Two-Dimensional Titanium Carbide
journal, September 2013


Two-Dimensional Transition Metal Carbides
journal, January 2012

  • Naguib, Michael; Mashtalir, Olha; Carle, Joshua
  • ACS Nano, Vol. 6, Issue 2
  • DOI: 10.1021/nn204153h

Dimensional crossover of thermal transport in few-layer graphene
journal, May 2010

  • Ghosh, Suchismita; Bao, Wenzhong; Nika, Denis L.
  • Nature Materials, Vol. 9, Issue 7
  • DOI: 10.1038/nmat2753

Thermoelectrical properties of A-site substituted Ca1−xRexMnO3 system
journal, October 2006

  • Flahaut, D.; Mihara, T.; Funahashi, R.
  • Journal of Applied Physics, Vol. 100, Issue 8
  • DOI: 10.1063/1.2362922

Giant thermoelectric Seebeck coefficient of a two-dimensional electron gas in SrTiO3
journal, January 2007

  • Ohta, Hiromichi; Kim, SungWng; Mune, Yoriko
  • Nature Materials, Vol. 6, Issue 2
  • DOI: 10.1038/nmat1821

Thermoelectric Performance of the MXenes M 2 CO 2 (M = Ti, Zr, or Hf)
journal, February 2016


Large tunability of lattice thermal conductivity of monolayer silicene via mechanical strain
journal, February 2016


First-principles analysis of lattice thermal conductivity in monolayer and bilayer graphene
journal, July 2009


Ab initiomolecular dynamics for liquid metals
journal, January 1993


Anisotropic intrinsic lattice thermal conductivity of phosphorene from first principles
journal, January 2015

  • Qin, Guangzhao; Yan, Qing-Bo; Qin, Zhenzhen
  • Physical Chemistry Chemical Physics, Vol. 17, Issue 7
  • DOI: 10.1039/C4CP04858J

Thermal Conductivity of Graphene and Graphite: Collective Excitations and Mean Free Paths
journal, October 2014

  • Fugallo, Giorgia; Cepellotti, Andrea; Paulatto, Lorenzo
  • Nano Letters, Vol. 14, Issue 11
  • DOI: 10.1021/nl502059f

BoltzTraP. A code for calculating band-structure dependent quantities
journal, July 2006


MXene: A New Family of Promising Hydrogen Storage Medium
journal, December 2013

  • Hu, Qianku; Sun, Dandan; Wu, Qinghua
  • The Journal of Physical Chemistry A, Vol. 117, Issue 51
  • DOI: 10.1021/jp409585v

First-principles analysis of MoS 2 /Ti 2 C and MoS 2 /Ti 2 C Y 2 ( Y = F and OH) all-2D semiconductor/metal contacts
journal, June 2013


Thermoelectric Properties of Two-Dimensional Molybdenum-Based MXenes
journal, July 2017


Role of the surface effect on the structural, electronic and mechanical properties of the carbide MXenes
journal, July 2015


Basal-plane thermal conductivity of few-layer molybdenum disulfide
journal, May 2014

  • Jo, Insun; Pettes, Michael Thompson; Ou, Eric
  • Applied Physics Letters, Vol. 104, Issue 20
  • DOI: 10.1063/1.4876965

Rational Synthesis of Ultrathin n-Type Bi2Te3 Nanowires with Enhanced Thermoelectric Properties
journal, November 2011

  • Zhang, Genqiang; Kirk, Benjamin; Jauregui, Luis A.
  • Nano Letters, Vol. 12, Issue 1, p. 56-60
  • DOI: 10.1021/nl202935k

An iterative approach to the phonon Boltzmann equation in the theory of thermal conductivity
journal, July 1995


Thermoelectric transport properties of CaMg 2 Bi 2 , EuMg 2 Bi 2 , and YbMg 2 Bi 2
journal, January 2012


Promising electron mobility and high thermal conductivity in Sc 2 CT 2 (T = F, OH) MXenes
journal, January 2016

  • Zha, Xian-Hu; Zhou, Jie; Zhou, Yuhong
  • Nanoscale, Vol. 8, Issue 11
  • DOI: 10.1039/C5NR08639F

The thermal and electrical properties of the promising semiconductor MXene Hf2CO2
journal, June 2016

  • Zha, Xian-Hu; Huang, Qing; He, Jian
  • Scientific Reports, Vol. 6, Issue 1
  • DOI: 10.1038/srep27971

ShengBTE: A solver of the Boltzmann transport equation for phonons
journal, June 2014

  • Li, Wu; Carrete, Jesús; A. Katcho, Nebil
  • Computer Physics Communications, Vol. 185, Issue 6
  • DOI: 10.1016/j.cpc.2014.02.015

Ab initio study of thermoelectric transport properties of pure and doped quaternary compounds
journal, July 2010


Thermal Conductivity and Phonon Transport in Suspended Few-Layer Hexagonal Boron Nitride
journal, January 2013

  • Jo, Insun; Pettes, Michael Thompson; Kim, Jaehyun
  • Nano Letters, Vol. 13, Issue 2, p. 550-554
  • DOI: 10.1021/nl304060g

Synthesis of two-dimensional titanium nitride Ti 4 N 3 (MXene)
journal, January 2016

  • Urbankowski, Patrick; Anasori, Babak; Makaryan, Taron
  • Nanoscale, Vol. 8, Issue 22
  • DOI: 10.1039/C6NR02253G

Compromise and Synergy in High-Efficiency Thermoelectric Materials
journal, March 2017


Growth of Polypyrrole Ultrathin Films on MoS 2 Monolayers as High-Performance Supercapacitor Electrodes
journal, December 2014


Two-Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2
journal, August 2011

  • Naguib, Michael; Kurtoglu, Murat; Presser, Volker
  • Advanced Materials, Vol. 23, Issue 37, p. 4248-4253
  • DOI: 10.1002/adma.201102306

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Electric Field Effect in Atomically Thin Carbon Films
journal, October 2004


Superior Thermal Conductivity of Single-Layer Graphene
journal, March 2008

  • Balandin, Alexander A.; Ghosh, Suchismita; Bao, Wenzhong
  • Nano Letters, Vol. 8, Issue 3, p. 902-907
  • DOI: 10.1021/nl0731872

Tunable Band Structures of Heterostructured Bilayers with Transition-Metal Dichalcogenide and MXene Monolayer
journal, March 2014

  • Ma, Zhinan; Hu, Zhenpeng; Zhao, Xudong
  • The Journal of Physical Chemistry C, Vol. 118, Issue 10
  • DOI: 10.1021/jp500861n

First principles phonon calculations in materials science
journal, November 2015


Large thermoelectric power in NaCo 2 O 4 single crystals
journal, November 1997


Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
journal, May 1994


25th Anniversary Article: MXenes: A New Family of Two-Dimensional Materials
journal, December 2013

  • Naguib, Michael; Mochalin, Vadym N.; Barsoum, Michel W.
  • Advanced Materials, Vol. 26, Issue 7, p. 992-1005
  • DOI: 10.1002/adma.201304138

An Oxide Single Crystal with High Thermoelectric Performance in Air
journal, November 2000

  • Funahashi, Ryoji; Matsubara, Ichiro; Ikuta, Hiroshi
  • Japanese Journal of Applied Physics, Vol. 39, Issue Part 2, No. 11B
  • DOI: 10.1143/JJAP.39.L1127

Physically founded phonon dispersions of few-layer materials and the case of borophene
journal, April 2016


New Two-Dimensional Niobium and Vanadium Carbides as Promising Materials for Li-Ion Batteries
journal, October 2013

  • Naguib, Michael; Halim, Joseph; Lu, Jun
  • Journal of the American Chemical Society, Vol. 135, Issue 43
  • DOI: 10.1021/ja405735d

Unique Lead Adsorption Behavior of Activated Hydroxyl Group in Two-Dimensional Titanium Carbide
journal, March 2014

  • Peng, Qiuming; Guo, Jianxin; Zhang, Qingrui
  • Journal of the American Chemical Society, Vol. 136, Issue 11
  • DOI: 10.1021/ja500506k

Design Principle of Telluride-Based Nanowire Heterostructures for Potential Thermoelectric Applications
journal, June 2012

  • Zhang, Genqiang; Fang, Haiyu; Yang, Haoran
  • Nano Letters, Vol. 12, Issue 7, p. 3627-3633
  • DOI: 10.1021/nl301327d

Thermal conductivity of compound semiconductors: Interplay of mass density and acoustic-optical phonon frequency gap
journal, August 2014

  • Jain, Ankit; McGaughey, Alan J. H.
  • Journal of Applied Physics, Vol. 116, Issue 7
  • DOI: 10.1063/1.4893185

Ti 3 C 2 MXene as a High Capacity Electrode Material for Metal (Li, Na, K, Ca) Ion Batteries
journal, June 2014

  • Er, Dequan; Li, Junwen; Naguib, Michael
  • ACS Applied Materials & Interfaces, Vol. 6, Issue 14
  • DOI: 10.1021/am501144q

Highly Ordered Mesoporous MoS2 with Expanded Spacing of the (002) Crystal Plane for Ultrafast Lithium Ion Storage
journal, May 2012


Novel Electronic and Magnetic Properties of Two-Dimensional Transition Metal Carbides and Nitrides
journal, December 2012

  • Khazaei, Mohammad; Arai, Masao; Sasaki, Taizo
  • Advanced Functional Materials, Vol. 23, Issue 17
  • DOI: 10.1002/adfm.201202502

Electronic structure of the thermoelectric materials Bi 2 Te 3 and Sb 2 Te 3 from first-principles calculations
journal, August 2007


High-temperature carrier transport and thermoelectric properties of heavily La- or Nb-doped SrTiO3 single crystals
journal, February 2005

  • Ohta, Shingo; Nomura, Takashi; Ohta, Hiromichi
  • Journal of Applied Physics, Vol. 97, Issue 3
  • DOI: 10.1063/1.1847723

2D metal carbides and nitrides (MXenes) for energy storage
journal, January 2017


MXene: a promising transition metal carbide anode for lithium-ion batteries
journal, March 2012

  • Naguib, Michael; Come, Jérémy; Dyatkin, Boris
  • Electrochemistry Communications, Vol. 16, Issue 1, p. 61-64
  • DOI: 10.1016/j.elecom.2012.01.002

Ultrahigh power factor and thermoelectric performance in hole-doped single-crystal SnSe
journal, November 2015


Recent advances in oxide thermoelectric materials and modules
journal, December 2017