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Electronic and vibrational properties of V2C-based MXenes: From experiments to first-principles modeling

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  1. Novoselov K. S., Electric Field Effect in Atomically Thin Carbon Films, 10.1126/science.1102896
  2. Novoselov K. S., Jiang D., Schedin F., Booth T. J., Khotkevich V. V., Morozov S. V., Geim A. K., Two-dimensional atomic crystals, 10.1073/pnas.0502848102
  3. Geim A. K., Grigorieva I. V., Van der Waals heterostructures, 10.1038/nature12385
  4. Song Li, Ci Lijie, Lu Hao, Sorokin Pavel B., Jin Chuanhong, Ni Jie, Kvashnin Alexander G., Kvashnin Dmitry G., Lou Jun, Yakobson Boris I., Ajayan Pulickel M., Large Scale Growth and Characterization of Atomic Hexagonal Boron Nitride Layers, 10.1021/nl1022139
  5. Wang Qing Hua, Kalantar-Zadeh Kourosh, Kis Andras, Coleman Jonathan N., Strano Michael S., Electronics and optoelectronics of two-dimensional transition metal dichalcogenides, 10.1038/nnano.2012.193
  6. Lalmi Boubekeur, Oughaddou Hamid, Enriquez Hanna, Kara Abdelkader, Vizzini Sébastien, Ealet Bénidicte, Aufray Bernard, Epitaxial growth of a silicene sheet, 10.1063/1.3524215
  7. Liu Han, Neal Adam T., Zhu Zhen, Luo Zhe, Xu Xianfan, Tománek David, Ye Peide D., Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility, 10.1021/nn501226z
  8. Cahangirov S., Topsakal M., Aktürk E., Şahin H., Ciraci S., Two- and One-Dimensional Honeycomb Structures of Silicon and Germanium, 10.1103/physrevlett.102.236804
  9. Dávila M E, Xian L, Cahangirov S, Rubio A, Le Lay G, Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene, 10.1088/1367-2630/16/9/095002
  10. Naguib Michael, Kurtoglu Murat, Presser Volker, Lu Jun, Niu Junjie, Heon Min, Hultman Lars, Gogotsi Yury, Barsoum Michel W., Two-Dimensional Nanocrystals Produced by Exfoliation of Ti3AlC2, 10.1002/adma.201102306
  11. Naguib Michael, Mashtalir Olha, Carle Joshua, Presser Volker, Lu Jun, Hultman Lars, Gogotsi Yury, Barsoum Michel W., Two-Dimensional Transition Metal Carbides, 10.1021/nn204153h
  12. Naguib Michael, Mochalin Vadym N., Barsoum Michel W., Gogotsi Yury, 25th Anniversary Article: MXenes: A New Family of Two-Dimensional Materials, 10.1002/adma.201304138
  13. Anasori Babak, Xie Yu, Beidaghi Majid, Lu Jun, Hosler Brian C., Hultman Lars, Kent Paul R. C., Gogotsi Yury, Barsoum Michel W., Two-Dimensional, Ordered, Double Transition Metals Carbides (MXenes), 10.1021/acsnano.5b03591
  14. Yorulmaz Uğur, Özden Ayberk, Perkgöz Nihan K, Ay Feridun, Sevik Cem, Vibrational and mechanical properties of single layer MXene structures: a first-principles investigation, 10.1088/0957-4484/27/33/335702
  15. Lukatskaya Maria R., Dunn Bruce, Gogotsi Yury, Multidimensional materials and device architectures for future hybrid energy storage, 10.1038/ncomms12647
  16. Hu Qianku, Sun Dandan, Wu Qinghua, Wang Haiyan, Wang Libo, Liu Baozhong, Zhou Aiguo, He Julong, MXene: A New Family of Promising Hydrogen Storage Medium, 10.1021/jp409585v
  17. Mashtalir Olha, Naguib Michael, Mochalin Vadym N., Dall’Agnese Yohan, Heon Min, Barsoum Michel W., Gogotsi Yury, Intercalation and delamination of layered carbides and carbonitrides, 10.1038/ncomms2664
  18. Naguib Michael, Halim Joseph, Lu Jun, Cook Kevin M., Hultman Lars, Gogotsi Yury, Barsoum Michel W., New Two-Dimensional Niobium and Vanadium Carbides as Promising Materials for Li-Ion Batteries, 10.1021/ja405735d
  19. Tang Qing, Zhou Zhen, Shen Panwen, Are MXenes Promising Anode Materials for Li Ion Batteries? Computational Studies on Electronic Properties and Li Storage Capability of Ti3C2 and Ti3C2X2 (X = F, OH) Monolayer, 10.1021/ja308463r
  20. Hu Junping, Xu Bo, Ouyang Chuying, Yang Shengyuan A., Yao Yugui, Investigations on V2C and V2CX2 (X = F, OH) Monolayer as a Promising Anode Material for Li Ion Batteries from First-Principles Calculations, 10.1021/jp507336x
  21. Ghidiu Michael, Lukatskaya Maria R., Zhao Meng-Qiang, Gogotsi Yury, Barsoum Michel W., Conductive two-dimensional titanium carbide ‘clay’ with high volumetric capacitance, 10.1038/nature13970
  22. Harris Kristopher J., Bugnet Matthieu, Naguib Michael, Barsoum Michel W., Goward Gillian R., Direct Measurement of Surface Termination Groups and Their Connectivity in the 2D MXene V2CTx Using NMR Spectroscopy, 10.1021/acs.jpcc.5b03038
  23. 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, 10.1126/science.1241488
  24. Dall'Agnese Yohan, Lukatskaya Maria R., Cook Kevin M., Taberna Pierre-Louis, Gogotsi Yury, Simon Patrice, High capacitance of surface-modified 2D titanium carbide in acidic electrolyte, 10.1016/j.elecom.2014.09.002
  25. Rakhi R. B., Ahmed Bilal, Hedhili M. N., Anjum Dalaver H., Alshareef H. N., Effect of Postetch Annealing Gas Composition on the Structural and Electrochemical Properties of Ti2CTx MXene Electrodes for Supercapacitor Applications, 10.1021/acs.chemmater.5b01623
  26. Dall’Agnese Yohan, Taberna Pierre-Louis, Gogotsi Yury, Simon Patrice, Two-Dimensional Vanadium Carbide (MXene) as Positive Electrode for Sodium-Ion Capacitors, 10.1021/acs.jpclett.5b00868
  27. Ji Xiao, Xu Kui, Chen Chi, Zhang Bao, Wan Houzhao, Ruan Yunjun, Miao Ling, Jiang Jianjun, Different charge-storage mechanisms in disulfide vanadium and vanadium carbide monolayer, 10.1039/c5ta01003a
  28. Khazaei Mohammad, Arai Masao, Sasaki Taizo, Chung Chan-Yeup, Venkataramanan Natarajan S., Estili Mehdi, Sakka Yoshio, Kawazoe Yoshiyuki, Novel Electronic and Magnetic Properties of Two-Dimensional Transition Metal Carbides and Nitrides, 10.1002/adfm.201202502
  29. Yu Xue-fang, Li Yan-chun, Cheng Jian-bo, Liu Zhen-bo, Li Qing-zhong, Li Wen-zuo, Yang Xin, Xiao Bo, Monolayer Ti2CO2: A Promising Candidate for NH3 Sensor or Capturer with High Sensitivity and Selectivity, 10.1021/acsami.5b03737
  30. Liu Hui, Duan Congyue, Yang Chenhui, Shen Wanqiu, Wang Fen, Zhu Zhenfeng, A novel nitrite biosensor based on the direct electrochemistry of hemoglobin immobilized on MXene-Ti3C2, 10.1016/j.snb.2015.04.090
  31. Come Jeremy, Black Jennifer M., Lukatskaya Maria R., Naguib Michael, Beidaghi Majid, Rondinone Adam J., Kalinin Sergei V., Wesolowski David J., Gogotsi Yury, Balke Nina, Controlling the actuation properties of MXene paper electrodes upon cation intercalation, 10.1016/j.nanoen.2015.07.028
  32. Kurtoglu Murat, Naguib Michael, Gogotsi Yury, Barsoum Michel W., First principles study of two-dimensional early transition metal carbides, 10.1557/mrc.2012.25
  33. Guo Zhonglu, Zhou Jian, Si Chen, Sun Zhimei, Flexible two-dimensional Tin+1Cn (n = 1, 2 and 3) and their functionalized MXenes predicted by density functional theories, 10.1039/c5cp00775e
  34. Zhao Shijun, Kang Wei, Xue Jianming, Manipulation of electronic and magnetic properties of M2C (M = Hf, Nb, Sc, Ta, Ti, V, Zr) monolayer by applying mechanical strains, 10.1063/1.4870515
  35. Si Chen, Zhou Jian, Sun Zhimei, Half-Metallic Ferromagnetism and Surface Functionalization-Induced Metal–Insulator Transition in Graphene-like Two-Dimensional Cr2C Crystals, 10.1021/acsami.5b05401
  36. Barsoum Michel W., The MN+1AXN phases: A new class of solids, 10.1016/s0079-6786(00)00006-6
  37. Karlsson Linda H., Birch Jens, Halim Joseph, Barsoum Michel W., Persson Per O. Å., Atomically Resolved Structural and Chemical Investigation of Single MXene Sheets, 10.1021/acs.nanolett.5b00737
  38. Wang Hsiu-Wen, Naguib Michael, Page Katharine, Wesolowski David J., Gogotsi Yury, Resolving the Structure of Ti3C2Tx MXenes through Multilevel Structural Modeling of the Atomic Pair Distribution Function, 10.1021/acs.chemmater.5b04250
  39. Halim Joseph, Cook Kevin M., Naguib Michael, Eklund Per, Gogotsi Yury, Rosen Johanna, Barsoum Michel W., X-ray photoelectron spectroscopy of select multi-layered transition metal carbides (MXenes), 10.1016/j.apsusc.2015.11.089
  40. Hohenberg P., Kohn W., Inhomogeneous Electron Gas, 10.1103/physrev.136.b864
  41. Kohn W., Sham L. J., Self-Consistent Equations Including Exchange and Correlation Effects, 10.1103/physrev.140.a1133
  42. Gao Guoying, Ding Guangqian, Li Jie, Yao Kailun, Wu Menghao, Qian Meichun, Monolayer MXenes: promising half-metals and spin gapless semiconductors, 10.1039/c6nr01333c
  43. Baroni Stefano, Giannozzi Paolo, Testa Andrea, Green’s-function approach to linear response in solids, 10.1103/physrevlett.58.1861
  44. Gonze Xavier, Perturbation expansion of variational principles at arbitrary order, 10.1103/physreva.52.1086
  45. Hu Tao, Wang Jiemin, Zhang Hui, Li Zhaojin, Hu Minmin, Wang Xiaohui, Vibrational properties of Ti3C2 and Ti3C2T2 (T = O, F, OH) monosheets by first-principles calculations: a comparative study, 10.1039/c4cp05666c
  46. X. Gonze, Zeitschrift für Kristallographie, 220, 558 (2005)
  47. Gonze X., Amadon B., Anglade P.-M., Beuken J.-M., Bottin F., Boulanger P., Bruneval F., Caliste D., Caracas R., Côté M., Deutsch T., Genovese L., Ghosez Ph., Giantomassi M., Goedecker S., Hamann D.R., Hermet P., Jollet F., Jomard G., Leroux S., Mancini M., Mazevet S., Oliveira M.J.T., Onida G., Pouillon Y., Rangel T., Rignanese G.-M., Sangalli D., Shaltaf R., Torrent M., Verstraete M.J., Zerah G., Zwanziger J.W., ABINIT: First-principles approach to material and nanosystem properties, 10.1016/j.cpc.2009.07.007
  48. Perdew John P., Burke Kieron, Ernzerhof Matthias, Generalized Gradient Approximation Made Simple, 10.1103/physrevlett.77.3865
  49. Anisimov V. I., Solovyev I. V., Korotin M. A., Czyżyk M. T., Sawatzky G. A., Density-functional theory and NiO photoemission spectra, 10.1103/physrevb.48.16929
  50. Anisimov Vladimir I, Aryasetiawan F, Lichtenstein A I, First-principles calculations of the electronic structure and spectra of strongly correlated systems: theLDA+Umethod, 10.1088/0953-8984/9/4/002
  51. Scanlon David O., Walsh Aron, Morgan Benjamin J., Watson Graeme W., An ab initio Study of Reduction of V2O5 through the Formation of Oxygen Vacancies and Li Intercalation, 10.1021/jp711334f
  52. Hamann D. R., Optimized norm-conserving Vanderbilt pseudopotentials, 10.1103/physrevb.88.085117
  53. Shi L., Ouisse T., Sarigiannidou E., Chaix-Pluchery O., Roussel H., Chaussende D., Hackens B., Synthesis of single crystals of V2AlC phase by high-temperature solution growth and slow cooling technique, 10.1016/j.actamat.2014.10.018
  54. Ashton Michael, Mathew Kiran, Hennig Richard G., Sinnott Susan B., Predicted Surface Composition and Thermodynamic Stability of MXenes in Solution, 10.1021/acs.jpcc.5b11887
  55. Khazaei Mohammad, Ranjbar Ahmad, Ghorbani-Asl Mahdi, Arai Masao, Sasaki Taizo, Liang Yunye, Yunoki Seiji, Nearly free electron states in MXenes, 10.1103/physrevb.93.205125
  56. Schneider Jochen M., Mertens Raphael, Music Denis, Structure of V2AlC studied by theory and experiment, 10.1063/1.2150601
  57. Dresselhaus M. S., Eklund P. C., Phonons in carbon nanotubes, 10.1080/000187300413184
  58. Molina-Sánchez A., Wirtz L., Phonons in single-layer and few-layer MoS2and WS2, 10.1103/physrevb.84.155413
  59. Spanier Jonathan E., Gupta Surojit, Amer Maher, Barsoum Michel W., Vibrational behavior of theMn+1AXnphases from first-order Raman scattering(M=Ti,V,Cr,A=Si,X=C,N), 10.1103/physrevb.71.012103
  60. Momma Koichi, Izumi Fujio, VESTA: a three-dimensional visualization system for electronic and structural analysis, 10.1107/s0021889808012016
  61. Herráez Angel, Biomolecules in the computer: Jmol to the rescue, 10.1002/bmb.2006.494034042644
Bibliographic reference Champagne, Aurélie ; Shi, Lu ; Ouisse, Thierry ; Hackens, Benoît ; Charlier, Jean-Christophe. Electronic and vibrational properties of V2C-based MXenes: From experiments to first-principles modeling. In: Physical Review B, Vol. 97, no.11, p. 115439 (2018)
Permanent URL http://hdl.handle.net/2078.1/199256