Hydrogenation-driven phase transition in single-layer TiSe2
作者： F Iyikanat , A Kandemir , H D Ozaydin , R T Senger , H Sahin
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摘要: First-principles calculations based on density-functional theory are used to investigate the effects of hydrogenation structural, vibrational, thermal and electronic properties charge density wave (CDW) phase single-layer TiSe2. It is found that TiSe2 possible through adsorption a H atom each Se site. Our total energy phonon reveal structural transition occurs from CDW T d upon full hydrogenation. Fully hydrogenated presents direct gap semiconducting behavior with band 119 meV. Full also leads significant decrease in heat capacity
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A. A. Balandin, R. Samnakay, D. Wickramaratne, T. T. Salguero, T. R. Pope, R. K. Lake, The Commensurate-Incommensurate Charge-Density-Wave Transition and Phonon Zone Folding in 1T-TaSe 2 Thin Films arXiv: Mesoscale and Nanoscale Physics. ,(2014) , 10.1021/NL504811S
Xiaoxiang Xi, Liang Zhao, Zefang Wang, Helmuth Berger, László Forró, Jie Shan, Kin Fai Mak, Strongly enhanced charge-density-wave order in monolayer NbSe2. Nature Nanotechnology. ,vol. 10, pp. 765- 769 ,(2015) , 10.1038/NNANO.2015.143
Jun-Ping Peng, Jia-Qi Guan, Hui-Min Zhang, Can-Li Song, Lili Wang, Ke He, Qi-Kun Xue, Xu-Cun Ma, Molecular beam epitaxy growth and scanning tunneling microscopy study of TiSe$_2$ ultrathin films Physical Review B. ,vol. 91, pp. 121113- ,(2015) , 10.1103/PHYSREVB.91.121113
P. E. Blöchl, Projector augmented-wave method Physical Review B. ,vol. 50, pp. 17953- 17979 ,(1994) , 10.1103/PHYSREVB.50.17953
Ki Kang Kim, Allen Hsu, Xiaoting Jia, Soo Min Kim, Yumeng Shi, Mario Hofmann, Daniel Nezich, Joaquin F. Rodriguez-Nieva, Mildred Dresselhaus, Tomas Palacios, Jing Kong, Synthesis of monolayer hexagonal boron nitride on Cu foil using chemical vapor deposition. Nano Letters. ,vol. 12, pp. 161- 166 ,(2012) , 10.1021/NL203249A
R. Zeis, V. Podzorov, M. E. Gershenson, Ch. Kloc, E. Bucher, High-mobility field-effect transistors based on transition metal dichalcogenides Applied Physics Letters. ,vol. 84, pp. 3301- 3303 ,(2004) , 10.1063/1.1723695
J. N. Coleman, M. Lotya, A. O'Neill, S. D. Bergin, P. J. King, U. Khan, K. Young, A. Gaucher, S. De, R. J. Smith, I. V. Shvets, S. K. Arora, G. Stanton, H.-Y. Kim, K. Lee, G. T. Kim, G. S. Duesberg, T. Hallam, J. J. Boland, J. J. Wang, J. F. Donegan, J. C. Grunlan, G. Moriarty, A. Shmeliov, R. J. Nicholls, J. M. Perkins, E. M. Grieveson, K. Theuwissen, D. W. McComb, P. D. Nellist, V. Nicolosi, Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials Science. ,vol. 331, pp. 568- 571 ,(2011) , 10.1126/SCIENCE.1194975
G. Kresse, D. Joubert, From ultrasoft pseudopotentials to the projector augmented-wave method Physical Review B. ,vol. 59, pp. 1758- 1775 ,(1999) , 10.1103/PHYSREVB.59.1758
T. Ritschel, J. Trinckauf, K. Koepernik, B. Büchner, M. v. Zimmermann, H. Berger, Y. I. Joe, P. Abbamonte, J. Geck, Orbital textures and charge density waves in transition metal dichalcogenides Nature Physics. ,vol. 11, pp. 328- 331 ,(2015) , 10.1038/NPHYS3267
John P. Perdew, Kieron Burke, Matthias Ernzerhof, Generalized Gradient Approximation Made Simple Physical Review Letters. ,vol. 77, pp. 3865- 3868 ,(1996) , 10.1103/PHYSREVLETT.77.3865