Thermoelectric Performance of the MXenes M2CO2 (M = Ti, Zr, or Hf)

Chemistry of Materials

Volumn 28, Issue 6, 2016, Pages 1647-1652

  Gandi, Appala Naidu ^a   Alshareef, Husam N ^a   Schwingenschlögl, Udo ^a  

^a KING ABDULLAH UNIVERSITY OF SCIENCE AND TECHNOLOGY   (Saudi Arabia)

Author keywords

[No Author keywords available]

Indexed keywords

HAFNIUM; HAFNIUM COMPOUNDS; PHONONS; THERMAL CONDUCTIVITY; THERMOELECTRICITY; ZIRCONIUM;

ELECTRONS AND PHONONS; FIGURE OF MERITS; LATTICE CONTRIBUTION; PHONON TRANSPORT; TEMPERATURE RANGE; THERMOELECTRIC PERFORMANCE; THERMOELECTRIC PROPERTIES; TRANSPORT EQUATION;

CARBON DIOXIDE;

EID: 84962013960     PISSN: 08974756     EISSN: 15205002     Source Type: Journal    
DOI: 10.1021/acs.chemmater.5b04257     Document Type: Article

References (35)

1. Naguib, M.; Gogotsi, Y. Synthesis of Two-Dimensional Materials by Selective Extraction Acc. Chem. Res. 2015, 48, 128-135 10.1021/ar500346b
2. Lei, J.-C.; Zhang, X.; Zhou, Z. Recent Advances in MXene: Preparation, Properties, and Applications Front. Phys. 2015, 10, 276-286 10.1007/s11467-015-0493-x
3. Mashtalir, O.; Naguib, M.; Mochalin, V. N.; Dall'Agnese, Y.; Heon, M.; Barsoum, M. W.; Gogotsi, Y. Intercalation and Delamination of Layered Carbides and Carbonitrides Nat. Commun. 2013, 4, 1716 10.1038/ncomms2664
4. 2 (X = OH, F) Nanosheets for Oxygen Reduction Reaction Chem. Commun. 2013, 49, 10112-10114 10.1039/c3cc44428g
5. Lukatskaya, M. R.; Mashtalir, O.; Ren, C. E.; Dall'Agnese, Y.; Rozier, P.; Taberna, P. L.; Naguib, M.; Simon, P.; Barsoum, M. W.; Gogotsi, Y. Cation Intercalation and High Volumetric Capacitance of Two-Dimensional Titanium Carbide Science 2013, 341, 1502-1505 10.1126/science.1241488
6. Naguib, M.; Mochalin, V. N.; Barsoum, M. W.; Gogotsi, Y. 25th Anniversary Article: MXenes: A New Family of Two-Dimensional Materials Adv. Mater. 2014, 26, 992-1005 10.1002/adma.201304138
7. 2 Adv. Mater. 2011, 23, 4248-4253 10.1002/adma.201102306
8. Khazaei, M.; Arai, M.; Sasaki, T.; Chung, C.-Y.; Venkataramanan, N. S.; Estili, M.; Sakka, Y.; Kawazoe, Y. Novel Electronic and Magnetic Properties of Two-Dimensional Transition Metal Carbides and Nitrides Adv. Funct. Mater. 2013, 23, 2185-2192 10.1002/adfm.201202502
9. n (X = C,N) Monolayers Phys. Rev. B: Condens. Matter Mater. Phys. 2013, 87, 235441 10.1103/PhysRevB.87.235441
10. Khazaei, M.; Arai, M.; Sasaki, T.; Estili, M.; Sakka, Y. Two-Dimensional Molybdenum Carbides: Potential Thermoelectric Materials of the MXene Family Phys. Chem. Chem. Phys. 2014, 16, 7841-7849 10.1039/c4cp00467a
11. 2C MXene Dioxide Monolayers Appl. Phys. Express 2016, 9, 015001 10.7567/APEX.9.015001
12. x, T: -OH, -F and -O) Nanoscale 2015, 7, 19390-19396 10.1039/C5NR06513E
13. Kresse, G.; Furthmüller, J. Efficient Iterative Schemes for Ab Initio Total-Energy Calculations Using a Plane-Wave Basis Set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186 10.1103/PhysRevB.54.11169
14. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 10.1103/PhysRevLett.77.3865
15. Blöchl, P. E.; Jepsen, O.; Andersen, O. K. Improved Tetrahedron Method for Brillouin-Zone Integrations Phys. Rev. B: Condens. Matter Mater. Phys. 1994, 49, 16223-16233 10.1103/PhysRevB.49.16223
16. c Oxide Superconductors Phys. Rev. B: Condens. Matter Mater. Phys. 1988, 37, 7482-7490 10.1103/PhysRevB.37.7482
17. Schulz, W. W.; Allen, P. B.; Trivedi, N. Hall Coefficient of Cubic Metals Phys. Rev. B: Condens. Matter Mater. Phys. 1992, 45, 10886-10890 10.1103/PhysRevB.45.10886
18. Chaput, L.; Pécheur, P.; Tobola, J.; Scherrer, H. Transport in Doped Skutterudites: Ab Initio Electronic Structure Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2005, 72, 085126 10.1103/PhysRevB.72.085126
19. Madsen, G. K. H.; Singh, D. J. BoltzTraP. A Code for Calculating Band-Structure Dependent Quantities Comput. Phys. Commun. 2006, 175, 67-71 10.1016/j.cpc.2006.03.007
20. Alfè, D. PHON: A Program to Calculate Phonons Using the Small Displacement Method Comput. Phys. Commun. 2009, 180, 2622-2633 10.1016/j.cpc.2009.03.010
21. Cochran, W.; Cowley, R. A. Dielectric Constants and Lattice Vibrations J. Phys. Chem. Solids 1962, 23, 447-450 10.1016/0022-3697(62)90084-7
22. Baroni, S.; Giannozzi, P.; Testa, A. Green's-Function Approach to Linear Response in Solids Phys. Rev. Lett. 1987, 58, 1861-1864 10.1103/PhysRevLett.58.1861
23. Esfarjani, K.; Stokes, H. T. Method to Extract Anharmonic Force Constants from First Principles Calculations Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 144112 10.1103/PhysRevB.77.144112
24. 1-x Alloys from First Principles Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 86, 174307 10.1103/PhysRevB.86.174307
25. Li, W.; Mingo, N.; Lindsay, L.; Broido, D. A.; Stewart, D. A.; Katcho, N. A. Thermal Conductivity of Diamond Nanowires from First Principles Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 195436 10.1103/PhysRevB.85.195436
26. Li, W.; Carrete, J.; Katcho, N. A.; Mingo, N. ShengBTE: A Solver of the Boltzmann Transport Equation for Phonons Comput. Phys. Commun. 2014, 185, 1747-1758 10.1016/j.cpc.2014.02.015
27. Ecsedy, D. J.; Klemens, P. G. Thermal Resistivity of Dielectric Crystals Due to Four-Phonon Processes and Optical Modes Phys. Rev. B 1977, 15, 5957-5962 10.1103/PhysRevB.15.5957
28. 2C J. Mater. Chem. A 2013, 1, 13672-13678 10.1039/c3ta12032e
29. 2 Phys. Rev. B: Condens. Matter Mater. Phys. 2012, 85, 035202 10.1103/PhysRevB.85.035202
30. Singh, M. P.; Bhandari, C. M. High-Temperature Thermoelectric Behavior of Lead Telluride Pramana 2004, 62, 1309-1317 10.1007/BF02704444
31. Ravich, Y. I.; Efimova, B. A.; Smirnov, I. A. Semiconducting Lead Chalcogenides; Springer US: Boston, MA, 1970; pp 194-206.
32. Ziman, J. Electrons and Phonons: The Theory of Transport Phenomena in Solids; The International Series of Monographs on Physics; Clarendon Press, 1996; pp 288-292.
33. 2. arXiv:1510.08235, 2015.
34. Ghosh, S.; Bao, W.; Nika, D. L.; Subrina, S.; Pokatilov, E. P.; Lau, C. N.; Balandin, A. A. Dimensional Crossover of Thermal Transport in Few-Layer Graphene Nat. Mater. 2010, 9, 555-558 10.1038/nmat2753
35. Singh, D. J.; Terasaki, I. Thermoelectrics: Nanostructuring and More Nat. Mater. 2008, 7, 616-617 10.1038/nmat2243