Abstract
The electronic properties of two-dimensional honeycomb structures of molybdenum disulfide (MoS2) subjected to biaxial strain have been investigated using first-principles calculations based on density functional theory. On applying compressive or tensile bi-axial strain on bi-layer and mono-layer MoS2, the electronic properties are predicted to change from semiconducting to metallic. These changes present very interesting possibilities for engineering the electronic properties of two-dimensional structures of MoS2.
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Geim, A. K; Novoselov, K. S. The rise of graphene. Nat. Mater. 2007, 6, 183–191.
Fuhrer, M. S.; Lau, C. N.; MacDonald, A. H. Graphene: Materially better carbon. MRS Bull. 2010, 35, 289–295.
Lebègue, S.; Eriksson, O. Electronic structure of two-dimensional crystals from ab initio theory. Phys. Rev. B 2009, 79, 115409.
Cahangirov, S.; Topsakal, M.; Akturk, E.; Sahin, H.; Ciraci, S. Two- and one-dimensional honeycomb structures of silicon and germanium. Phys. Rev. Lett. 2009, 102, 236804.
Houssa, M.; Pourtois, G.; Afanas’ev, V. V.; Stesmans, A. Electronic properties of two-dimensional hexagonal germanium. Appl. Phys. Lett. 2010, 96, 082111.
Houssa, M.; Pourtois, G.; Afanas’ev, V. V.; Stesmans, A. Can silicon behave like graphene? A first-principles study. Appl. Phys. Lett. 2010, 97, 112106.
Coleman, J. N.; Lotya, M.; O’Neill, A.; Bergin, S. D.; King, P. J.; Khan, U.; Young, K.; Gaucher, A.; De, S.; Smith, R. J., et al. Two-dimensional nanosheets produced by liquid exfoliation of layered materials. Science 2011, 331, 568–571.
Novoselov, K. S.; Jiang, D.; Schedin, F.; Booth, T. J.; Khotkevich, V. V.; Morozov, S. V.; Geim, A. K. Two-dimensional atomic crystals. Proc. Natl. Acad. Sci. USA 2005, 102, 10451–10453.
Mak, K. F.; Lee, C.; Hone, J.; Shan, J.; Heinz, T. F. Atomically thin MoS2: A new direct-gap semiconductor. Phys. Rev. Lett. 2010, 105, 136805.
Splendiani, A.; Sun, L.; Zhang, Y.; Li, T.; Kim, J.; Chim, C. Y.; Galli, G.; Wang, F. Emerging photoluminescence in monolayer MoS2. Nano Lett. 2010, 10, 1271–1275.
Han, S. W.; Kwon, H.; Kim, S. K.; Ryu, S.; Yun, W. S.; Kim, D. H.; Hwang, J. H.; Kang, J. S.; Baik, J.; Shin, H. J., et al. Band-gap transition induced by interlayer van der waals interaction in MoS2. Phys. Rev. B 2011, 84, 045409.
Lebegue, S.; Eriksson, O. Electronic structure of two-dimensional crystals from ab initio theory. Phys. Rev. B 2009, 79, 115409.
Li, T.; Galli, G. Electronic properties of MoS2 nanoparticles. J. Phys. Chem. C 2007, 111, 16192–16196.
Ataca, C.; Sahin, H.; Akturk, E.; Ciraci, S. A comparative study of lattice dynamics of three- and two-dimensional MoS2. J. Phys. Chem. C 2011, 115, 3934–3941.
Radisavljevic, B.; Radenovic, A.; Brivio, J.; Giacometti, V.; Kis, A. Single-layer MoS2 transistors. Nat. Nanotechnol. 2011, 6, 147–150.
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996, 77, 3865–3868.
Giannozzi, P.; Baroni, S.; Bonini, N.; Calandra, M.; Car, R.; Cavazzoni, C.; Ceresoli, D.; Chiarotti, G. L.; Cococcioni, M.; Dabo, I., et al. Quantum espresso: A modular and open-source software project for quantum simulations of materials. J. Phys.: Cond. Matt. 2009, 21, 395502.
Grimme, S. Semiempirical GGA-type density functional constructed with a long-range dispersion correction. J. Comp. Chem. 2006, 27, 1787–1799.
Barone, V.; Casarin, M.; Forrer, D.; Pavone, M.; Sambi, M.; Vittadini, A. Role and effective treatment of dispersive forces in materials: Polyethylene and graphite crystals as test cases. J. Comp. Chem. 2009, 30, 934–939.
Vanderbilt, D. Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B 1990, 41, 7892–7895.
Kam, K. K.; Parkinson, B. Detailed photocurrent spectros-copy of the semiconducting group VIB transition metal dichalcogenides. J. Chem. Phys. 1982, 86, 463–467.
Young, P. A. Lattice parameter measurements on molybdenum disulphide. Brit. J. Appl. Phys. (J. Phys. D) 1968, 1, 936–938.
Boker, T.; Severin, R.; Muller, A.; Janovitz, C.; Manzke, R.; Voss, D.; Kruger, P.; Mazur, A.; Pollmann, J. Band structure of MoS2, MoSe2, and α-MoTe2: Angle-resolved photoelectron spectroscopy and ab initio calculations. Phys. Rev. B 2001, 64, 235305.
Li, W.; Chen, J. F.; He, Q.; Wang, T. Electronic and elastic properties of MoS2. Physica B 2010, 405, 2498–2502.
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Scalise, E., Houssa, M., Pourtois, G. et al. Strain-induced semiconductor to metal transition in the two-dimensional honeycomb structure of MoS2 . Nano Res. 5, 43–48 (2012). https://doi.org/10.1007/s12274-011-0183-0
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DOI: https://doi.org/10.1007/s12274-011-0183-0