跳至主要内容

A Comparative Study of Electronic Properties of Bulk MoS2 and Its Monolayer Using DFT Technique: Application of Mechanical Strain on MoS2 Monolayer

Read full paper at:
http://www.scirp.org/journal/PaperInformation.aspx?PaperID=50633#.VEcehFfHRK0

Author(s)  
Electronic structure calculation of bulk and monolayer MoS2 has been performed using plane wave pseudopotential method based on density functional theory. The indirect band gap in the bulk MoS2 was found to be 0.9 eV, whereas in the monolayer-MoS2 the band gap of 1.57 eV was found to be direct one. The calculated physical parameters of monolayer MoS2 are found to be very close to the bulk MoS2 and compare well with available experimental and other theoretical results. The calculated density of states (DOS) may help explain this change in the nature of band gap in bulk and in monolayer MoS2. A further variation in band gap has been observed in MoS2 monolayer on applying biaxial strain.
Cite this paper
Ahmad, S. and Mukherjee, S. (2014) A Comparative Study of Electronic Properties of Bulk MoS2 and Its Monolayer Using DFT Technique: Application of Mechanical Strain on MoS2 Monolayer. Graphene, 3, 52-59. doi: 10.4236/graphene.2014.34008. 
 

[1] Wilson, J.A. and Yoffe, A.D. (1969) The Transition Metal Dichalcogenides Discussion and Interpretation of the Observed Optical, Electrical and Structural Properties. Advances in Physics, 18, 193. http://dx.doi.org/10.1080/00018736900101307
[2] Kim, Y., Huang, J.L. and Lieber, C.M. (1991) Characterization of Nanometer Scale Wear and Oxidation of Transition Metal Dichalcogenide Lubricants by Atomic Force Microscopy. Applied Physics Letters, 59, 3404. http://dx.doi.org/10.1063/1.105689
[3] Hu, K.H., Huand, X.G. and Sun, X.J. (2010) Morphological Effect of MoS2 Nanoparticles on Catalytic Oxidation and Vacuum Lubrication. Applied Surface Science, 256, 2517. http://dx.doi.org/10.1016/j.apsusc.2009.10.098
[4] Fortin, E. and Sears, W. (1982) Photovoltaics Effect and Optical Absorption in MoS2. Journal of Physics and Chemistry of Solids, 43, 881. http://dx.doi.org/10.1016/0022-3697(82)90037-3
[5] Reshak, A.H. and Auluck, S. (2003) Calculated Optical Properties of 2H-MoS2, Intercalated with Lithium. Physical Review B, 68, Article ID: 125101.
[6] Mak, K.F., Lee, C., Hone, J., Shan, J. and Heinz, T.F. (2010) Atomically Thin MoS2: A New Direct Gap Semiconductor. Physical Review Letter, 105, Article ID: 136805. http://dx.doi.org/10.1103/PhysRevLett.105.136805
[7] Novoselov, K., Jiang, D., Schedlin, F., Booth, T., Khotkevich, V., Morozov, S. and Geim, A. (2005) Two Dimensional Atomic Crystals. Proceedings of the National Academy of Sciences of the United States of America, 102, 10451.
[8] Joensen, P., Frindt, R. and Morrison, S. (1986) Single Layer MoS2. Materials Research Bulletin, 21, 457. http://dx.doi.org/10.1016/0025-5408(86)90011-5
[9] 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., Shvets, I.V., Arora, S.K., Stanton, G., Kim, H.Y., Lee, K., Kim, G.T., Duesberg, G.S., Hallam, T., Bolland, J.J., Wang, J.J., Donegan, J.F., Grunlan, J.C., Moriarty, G., Shmeliov, A., Nicholls, R.J., Perkins, J.M., Grieveson, E.M., Theuwissen, K., McComb, D.W., Nellist, P.D. and Nicolosi, V. (2011) Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials. Science, 331, 568. http://dx.doi.org/10.1126/science.1194975
[10] Radisavljevic, B., Radenovic, A., Brivio, J., Giacometti, V. and Kis, A. (2011) Single Layer MoS2 Transistors. Nature Nanotechnology, 6, 147. http://dx.doi.org/10.1038/nnano.2010.279
[11] Yoon, Y., Ganapathi, K. and Salahuddin, S. (2011) How Good Can Monolayer MoS2 Transistors Be? Nano Letters, 11, 3768-3773. http://dx.doi.org/10.1021/nl2018178
[12] Kumar, A. and Ahluwalia, P.K. (2012) Electronic Structure of Transition Metal Dichalcogenides Monolayers 1H-MoS2 (M = Mo, W; X = S, Se, Te) from ab Initio Theory: New Direct Band Gap Semiconductors. European Physical Journal B, 85, 186. http://dx.doi.org/10.1140/epjb/e2012-30070-x
[13] Eellis, J.K., Lucero, M.J. and Scuseria, G.E. (2011) The Indirect to Direct Band Gap Transition in Multilayered MoS2 as Predicted by Screened Hybrid Functional Density Functional Theory. Applied Physics Letters, 99, Article ID: 261908. http://dx.doi.org/10.1063/1.3672219
[14] Li, T. and Galli, G. (2007) Electronic Properties of MoS2 Nanoparticles. Journal of Physical Chemistry C, 111, 16192- 16196. http://dx.doi.org/10.1021/jp075424v
[15] Kadantsev, E.S. and Hawrylak, P. (2012) Electronic Structure of Single MoS2 Monolayer. Solid State Communications, 152, 909-913. http://dx.doi.org/10.1016/j.ssc.2012.02.005
[16] Kumar, A. and Ahluwalia, P.K. (2012) A First Principle Comparative Study of Electronic and Optical Properties of 1H-MoS2 and 2H-MoS2. Materials Chemistry and Physics, 135, 755-761. http://dx.doi.org/10.1016/j.matchemphys.2012.05.055
[17] Topsakal, M., Cahangirov, S. and Ciraci, S. (2010) The Response of Mechanical and Electronic Properties of Graphane to the Elastic Strain. Applied Physics Letters, 96, Article ID: 091912. http://dx.doi.org/10.1063/1.3353968
[18] Guinea, F., Katsnelson, M.I. and Geim, A.K. (2010) Energy Gaps and a Zero Field Quantum Hall Effect in Graphene by Strain Engineering. Nature Physics, 6, 30-33. http://dx.doi.org/10.1038/nphys1420
[19] Lu, P., Wu, X., Guo, W. and Zeng, X.C. (2012) Strain Dependent Electronic and Magnetic Properties of MoS2 Monolayer, Bilayer, Nanoribbons and Nanotubes. Physical Chemistry Chemical Physics, 14, 13035-13040. http://dx.doi.org/10.1039/c2cp42181j
[20] Pan, H. and Zhang, Y.W. (2012) Tuning the Electronic and Magnetic Properties of MoS2 Nanoribbons by Strain Engineering. Journal of Physical Chemistry C, 116, 11752-11757. http://dx.doi.org/10.1021/jp3015782
[21] Scalise, E., Houssa, M., Pourtois, G., Afanas’ev, V. and Stesmans, A. (2012) Strain Induced Semiconductor to Metal Transition in the Two Dimensional Honeycomb Structure of MoS2. Nano Research, 5, 43-48. http://dx.doi.org/10.1007/s12274-011-0183-0
[22] Shi, H., Pan, H., Zhang, Y.W. and Yakobson, B.I. (2013) Quasiparticle Band Structures and Optical Properties of Strained Monolayer MoS2 and WS2. Physical Review B, 87, Article ID: 155304. http://dx.doi.org/10.1103/PhysRevB.87.155304
[23] Feng, J., Qian, X., Huang, C. and Li, J. (2012) Strain Engineered Artificial Atom as a Broad Spectrum Solar Energy Funnel. Nature Photonics, 6, 866-872. http://dx.doi.org/10.1038/nphoton.2012.285
[24] Bertolazzi, S., Brivio, J. and Kis, A. (2011) Stretching and Breaking of Ultrathin MoS2. ACS Nano, 5, 9703-9709. http://dx.doi.org/10.1021/nn203879f
[25] Zhao, W.J., Ribeiro, R.M., Toh, M., Carvalho, A., Kloc, C., Neto, A.H.C. and Eda, G. (2013) Origin of Indirect Optical Transitions in Few Layer MoS2, WS2 and WSe2. Nano Letters, 13, 5627-5634. http://dx.doi.org/10.1021/nl403270k
[26] Yue, Q., Kang, J., Shao, Z., Zhang, X., Chang, S., Wang, G., Qin, S. and Li, J. (2012) Mechanical and Electronic Properties of Monolayer MoS2 under Elastic Strain. Physics Letters A, 376, 1166-1170. http://dx.doi.org/10.1016/j.physleta.2012.02.029
[27] Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G.L., Cococcioni, C., Kokalj, A., Lazzeri, M., Martin-Samos, L., Marzari, N., Mauri, F., Mazarello, R., Paolini, S., Pasquarello, A., Paulatto, L., Sbraccia, C., Scandolo, S., Sclauzero, G., Seitsonen, A.P., Smogunov, A., Umari, P. and Wentzcovitch, R.M. (2009) QUANTUM ESPRESSO: A Modular and Open Source Software Project for Quantum Simulations of Materials. Journal of Physics: Condensed Matter, 21, Article ID: 395502. http://dx.doi.org/10.1088/0953-8984/21/39/395502
[28] Kaloni, T.P. and Mukherjee, S. (2011) Comparative Study of Graphite and Hexagonal Boron Nitride Using Pseudopotential Plane Wave Method. Modern Physics Letters B, 25, 1855-1866. http://dx.doi.org/10.1142/S0217984911027182
[29] Mukherjee, S. and Kaloni, T.P. (2012) Electronic Properties of Boron- and Nitrogen-Doped Graphene: A First-Prin- ciples Study. Journal of Nanoparticle Research, 14, 1059. http://dx.doi.org/10.1007/s11051-012-1059-2
[30] Perdew, J., Chevary, J., Vosko, S., Jackson, K., Pederson, M., Singh, D. and Fiolhais, C. (1992) Atoms, Molecules, Solids and Surfaces: Applications of the Generalized Gradient Approximation for Exchange and Correlation. Physical Review B, 46, 6671-6687. http://dx.doi.org/10.1103/PhysRevB.46.6671
[31] Monkhorst, H.J. and Pack, J.D. (1976) Special Points for Brillouin Zone Integrations. Physical Review B: Solid State, 13, 5188-5192. http://dx.doi.org/10.1103/PhysRevB.13.5188
[32] Ataca, C., Shahin, H., Aktruk, E. and Ciraci, S. (2011) Mechanical and Electronic Properties of MoS2 Nano Ribbons and Their Defects. Journal of Physical Chemistry C, 115, 3934-3941. http://dx.doi.org/10.1021/jp1115146
[33] Ataca, C. and Ciraci, S. (2011) Functionalization of Single Layer MoS2 Honeycomb Structures. Journal of Physical Chemistry C, 115, 13303-13311.
[34] Lebegue, S. and Erikksso, O. (2009) Electronic Structure of Two-Dimensional Crystals from ab Initio Theory. Physical Review B, 79, Article ID: 115409. http://dx.doi.org/10.1103/PhysRevB.79.115409
[35] Boker, T., Severin, R., Muller, A., Janowitz, C., Manzke, R., Voβ, D., Kruger, P., Mazur, A. and Pollmann, J. (2001) Band Structure of MoS2, MoSe2 and α-MoTe2: Angle Resolved Photoelectron Spectroscopy and ab Initio Calculations. Physical Review B, 64, Article ID: 235305. http://dx.doi.org/10.1103/PhysRevB.64.235305
[36] Kobayashi, K. and Yamauchi, J. (1995) Electronic Structure and Scanning Tunneling Microscopy Image of Molybdenum Dichalcogenide Surface. Physical Review B, 51, 17085-17095. http://dx.doi.org/10.1103/PhysRevB.51.17085
[37] Mattheiss, L.F. (1973) Energy Bands for 2H-NbSe2 and 2H-MoS2. Physical Review Letters, 30, 784-787. http://dx.doi.org/10.1103/PhysRevLett.30.784
[38] Kuc, A., Zibouche, N. and Heine, T. (2011) Influence of Quantum Confinement on the Electronic Structure of Transi- tion Metal Sulfide TS2. Physical Review B, 83, Article ID: 245213. http://dx.doi.org/10.1103/PhysRevB.83.245213
[39] Das, R., Rakshit, B., Debnath, S. and Mahadevan, P. (2014) Microscopic Model for the Strain-Driven Direct to Indirect Band-Gap Transition in Monolayer MoS2 and ZnO. Physical Review B, 89, Article ID: 115201. http://dx.doi.org/10.1103/PhysRevB.89.115201                      eww141022lx
标签：

评论

发表评论

此博客中的热门博文

Does Immigration Promote the Investment of the Monopolistic Firm?

In the present paper, we examine the effect of increasing uncertainty of immigrants’ growth on the optimal timing of investment of a firm that has a monopolistic power over the labor market. It is revealed that when the uncertainty of immigrants’ growth is more than a threshold level, increasing uncertainty of immigrants’ growth accelerates the optimal timing of firms’ investment and enhances the economic growth, even if the uncertainty of immigrants’ growth is formulated by the geometric Brownian motion, which is in sharp contrast to the standard result that an increase in the uncertainty postpones the optimal timing. With an increase in the immigrants over the past ten years, workforces in the host countries have been growing significantly to the extent that the immigrants represent 70% of the increase in the workforce in Europe, and 47% in the United States as OECD indicates. In the present paper, we attempted to investigate the effect of increased uncertainty caused by the growi...
发表评论
阅读全文

Education Policy Implementation: A Mechanism for Enhancing Primary Education Development in Zanzibar

Education is one of the fundamental rights of individuals; therefore, the government of a country needs to develop and strengthen educational policy and quality as well as to ensure that everyone has equal access to basic education. The improvement of access and quality of education in the world is becoming as an essential factor in development, whereas the basic education (primary school), is acknowledged as a foundation of the higher educational development for every country. To fulfill this goal, governments introduce several policies and procedures; however, it requires some reforms and participation from the politician, policymakers, and other stakeholders to re-examine educational policy so that it can lead to multiplication and betterment of the reforms. Educational reforms actually focus on accountability. A positive educational development and reform is very challenging and needs more effort and strategy on how to use and utilize the resources effectively as such it can achie...
发表评论
阅读全文