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Progress on the Theoretical Study of Two-Dimensional MoS2 Monolayer and Nanoribbon Read chapter Read first chapter

2014 | OriginalPaper | Chapter

5. MoS2: A First-Principles Perspective

Authors : Yingchun Cheng, Udo Schwingenschlögl

Published in: MoS2

Publisher: Springer International Publishing

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Abstract

The structural, electronic, and vibrational properties of MoS2 together with other semiconducting transition metal dichalcogenides (TMDCs) are investigated based on first principles calculations. Due to its layered structure, single-layer MoS2 can be fabricated by the mechanical exfoliation method. The band structure of MoS2 shows an indirect-to-direct semiconductor transition from bulk to single layer because of a lack of interlayer interaction. Giant spin splitting at the K point of the Brillouin zone is predicted for single-layer MoS2 and other TMDCs, due to the intrinsic strong spin–orbit coupling and the absence of inversion symmetry. Moreover, enhancement of the Rashba splitting is predicted for polar single-layer TMDCs. Two-dimensional dilute magnetic semiconductors are proposed for substitution of Mo by other transition metal atoms, such as Mn, Fe, and Co. Experimentally observed anomalous vibrational properties can be attributed to reduction of the interlayer interaction and strengthening of the intralayer interaction from bulk to single layer. It is demonstrated that strain plays an important role for the electronic and vibrational properties of single-layer MoS2. The electronic states of one-dimensional structures (nanoribbon, nanotube, etc.) are sensitive to the edge structure, charity, and strain. Under sulfur-rich conditions, zero-dimensional MoS2 shows a Mo-edge triangular structure with sulfur saturation.

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previous chapter Ab Initio Study on MoS2 and Its Family: Chemical Trend, Band Alignment, Alloying, and Gap Modulation
next chapter Mechanical Properties and Electric Field Screening of Atomically Thin MoS2 Crystals
Literature
1.
Castro Neto, A.H.: Charge density wave, superconductivity, and anomalous metallic behavior in 2D transition metal dichalcogenides. Phys. Rev. Lett. 86, 4382–4385 (2001)CrossRef
2.
Zhu, Z.Y., Cheng, Y.C., Schwingenschlögl, U.: Origin of the charge density wave in 1T-TiSe2. Phys. Rev. B 85, 245133 (2012)CrossRef
3.
Mattheiss, L.: Energy bands for 2H-NbSe2 and 2H-MoS2. Phys. Rev. Lett. 30, 784–787 (1973)CrossRef
4.
Coehoorn, R., Haas, C., de Groot, R.: Electronic structure of MoSe2, MoS2, and WSe2. II. The nature of the optical band gaps. Phys. Rev. B 35, 6203–6206 (1987)CrossRef
5.
Splendiani, A., Sun, L., Zhang, Y., Li, T., Kim, J., Chim, C.Y., Galli, G., Wang, F.: Emerging photoluminescence in monolayer MoS2. Nano Lett. 10, 1271–1275 (2010)CrossRef
6.
Mak, K., Lee, C., Hone, J., Shan, J., Heinz, T.: Atomically thin MoS2: a new direct-gap semiconductor. Phys. Rev. Lett. 105, 136805 (2010)CrossRef
7.
Radisavljevic, B., Radenovic, A., Brivio, J., Giacometti, V., Kis, A.: Single-layer MoS2 transistors. Nat. Nanotechnol. 6, 147–150 (2011)CrossRef
8.
Yin, Z.Y., Li, H., Li, H., Jiang, L., Shi, Y.M., Sun, Y.H., Lu, G., Zhang, Q., Chen, X.D., Zhang, H.: Single-layer MoS2 phototransistors. ACS Nano 6, 74–80 (2012)CrossRef
9.
Choi, W., Cho, M.Y., Konar, A., Lee, J.H., Cha, G.B., Hong, S.C., Kim, S., Kim, J., Jena, D., Joo, J., Kim, S.: High-detectivity multilayer MoS2 phototransistors with spectral response from ultraviolet to infrared. Adv. Mater. 24, 5832–5836 (2012)CrossRef
10.
Xiao, D., Liu, G.-B., Feng, W., Xu, X., Yao, W.: Coupled spin and valley physics in monolayers of MoS2 and other group-VI dichalcogenides. Phys. Rev. Lett. 108, 196802 (2012)
11.
Zeng, H.L., Dai, J.F., Yao, W., Xiao, D., Cui, X.D.: Valley polarization in MoS2 monolayers by optical pumping. Nat. Nanotechnol. 7, 490–493 (2012)CrossRef
12.
Cao, T., Wang, G., Han, W.P., Ye, H.Q., Zhu, C.R., Shi, J.R., Niu, Q., Tan, P.H., Wang, E., Liu, B.L., Feng, J.: Valley-selective circular dichroism of monolayer molybdenum disulphide. Nat. Comm. 3, 887 (2012)CrossRef
13.
Zhu, Z.Y., Cheng, Y.C., Schwingenschlögl, U.: Giant spin-orbit-induced spin splitting in two-dimensional transition-metal dichalcogenide semiconductors. Phys. Rev. B 84, 153402 (2011)CrossRef
14.
Hohenberg, P., Kohn, W.: Inhomogeneous Electron Gas. Phys. Rev. B. 136, B864–B871 (1964)
15.
Kohn, W., Sham, L.J.: Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, 1133–1138 (1965)CrossRef
16.
Vanderbilt, D.: Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. Phys. Rev. B. 41, 7892–7895 (1990)CrossRef
17.
Giannozzi, P., Baroni, S., Bonini, N., Calandra, M., Car, R., Cavazzoni, C., Ceresoli, D., Chiarotti, G.L., Cococcioni, M., Dabo, I., Dal Corso, A., de Gironcoli, S., Fabris, S., Fratesi, G., Gebauer, R., Gerstmann, U., Gougoussis, C., Kokalj, A., Lazzeri, M., Martin-Samos, L., Marzari, N., Mauri, F., Mazzarello, R., Paolini, S., Pasquarello, A., Paulatto, L., Sbraccia, C., Scandolo, S., Sclauzero, G., Seitsonen, A.P., Smogunov, A., Umari, P., Wentzcovitch, R.M.: Quantum-ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys. Condens. Mat. 21, 395502 (2009)
18.
Perdew, J.P., Burke, K., Ernzerhof, M.: Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996)CrossRef
19.
Baroni, S., de Gironcoli, S., Dal Corso, A., Giannozzi, P.: Phonons and related crystal properties from density-functional perturbation theory, Rev. Mod. Phys. 73, 515–562 (2001)
20.
Cheng, Y.C., Zhu, Z.Y., Tahir, M., Schwingenschlögl, U.: Spin-orbit induced spin splitting in polar transition metal dichalcogenide monolayers. Europhys. Lett. 102, 57001 (2013)
21.
Bell, R.E., Herfert, R.E.: Preparation and characterization of a new crystalline form of molybdenum disulfide. J. Am. Chem. Soc. 79, 3351–3354 (1957)CrossRef
22.
Cheng, Y.C., Yao, K.X., Yang, Y., Li, L., Yao, Y.B., Zhang, X.X., Han, Y., Schwingenschlögl, U.: Van der Waals epitaxial growth of MoS2 on SiO2/Si by Chemical Vapor Deposition. RSC Adv 3, 17287–17293 (2013)
23.
Eda, G., Fujita, T., Yamaguchi, H., Voiry, D., Chen, M.W., Chhowalla, M.: Coherent Atomic and Electronic Heterostructures of Single-Layer MoS2. ACS Nano 6, 7311–7317 (2012)CrossRef
24.
Enyashin, A.N., Yadgarov, L., Houben, L., Popov, I., Weidenbach, M., Tenne, R., Bar-Sadan, M., Seifert, G.: New route for stabilization of 1T-WS2 and MoS2 phases. J. Phys. Chem. C 115, 24586–24591 (2011)CrossRef
25.
Ma, Y.D., Dai, Y., Guo, M., Niu, C.W., Huang, B.B.: Graphene adhesion on MoS2 monolayer: An ab initio study. Nanoscale 3, 3883–3887 (2011)CrossRef
26.
Kosmider, K., Fernandez-Rossier, J.: Electronic properties of the MoS2-WS2 heterojunction. Phys. Rev. B 87, 075451 (2013)CrossRef
27.
Mak, K.F., He, K.L., Shan, J., Heinz, T.F.: Control of valley polarization in monolayer MoS2 by optical helicity. Nat. Nanotechnol. 7, 494–498 (2012)CrossRef
28.
Bychkov, Y.A., Rashba, E.I.: Properties of a 2d Electron-Gas with lifted spectral degeneracy. JETP Lett. 39, 78–81 (1984)
29.
Henk, J., Ernst, A., Bruno, P.: Spin polarization of the L-gap surface states on Au (111). Phys. Rev. B 68, 165416 (2003)CrossRef
30.
He, J.G., Wu, K.C., Sa, R.J., Li, Q.H., Wei, Y.Q.: Magnetic properties of nonmetal atoms absorbed MoS2 monolayers. Appl. Phys. Lett. 96, 082504 (2010)CrossRef
31.
Komsa, H.-P., Kotakoski, J., Kurasch, S., Lehtinen, O., Kaiser, U., Krasheninnikov, A.: Two-dimensional transition metal dichalcogenides under electron irradiation: defect production and doping. Phys. Rev. Lett. 109, 035503 (2012)CrossRef
32.
Huang, B., Lee, H.: Defect and impurity properties of hexagonal boron nitride: a first-principles calculation. Phys. Rev. B 86, 245406 (2012)CrossRef
33.
Kudrnovský, J., Turek, I., Drchal, V., Máca, F., Weinberger, P., Bruno, P.: Exchange interactions in III-V and group-IV diluted magnetic semiconductors. Phys. Rev. B 69, 115208 (2004)CrossRef
34.
Molina-Sanchez, A., Wirtz, L.: Phonons in single-layer and few-layer MoS2 and WS2. Phys. Rev. B 84, 155413 (2011)CrossRef
35.
Cheng, Y.C., Zhu, Z.Y., Schwingenschlögl, U.: Doped silicene: evidence of a wide stability range. EPL 95, 17005 (2011)
36.
Zeng, H., Zhu, B., Liu, K., Fan, J., Cui, X., Zhang, Q.M.: Low-frequency Raman modes and electronic excitations in atomically thin MoS2 films. Phys. Rev. B 86, 241301 (2012)CrossRef
37.
Cheng, Y.C., Zhu, Z.Y., Schwingenschlögl, U.: Role of interlayer coupling in ultra thin MoS2. RSC Adv. 2, 7798–7802 (2012)CrossRef
38.
Li, T.S.: Ideal strength and phonon instability in single-layer MoS2. Phys. Rev. B 85, 235407 (2012)CrossRef
39.
Yue, Q., Kang, J., Shao, Z.Z., Zhang, X.A., Chang, S.L., Wang, G., Qin, S.Q., Li, J.B.: Mechanical and electronic properties of monolayer MoS2 under elastic strain. Phys. Lett. A 376, 1166–1170 (2012)CrossRef
40.
Cooper, R.C., Lee, C., Marianetti, C.A., Wei, X., Hone, J., Kysar, J.W.: Nonlinear elastic behavior of two-dimensional molybdenum disulfide. Phys. Rev. B 87, 035423 (2013)CrossRef
41.
Lee, Y.H., Zhang, X.Q., Zhang, W.J., Chang, M.T., Lin, C.T., Chang, K.D., Yu, Y.C., Wang, J.T.W., Chang, C.S., Li, L.J., Lin, T.W.: Synthesis of large-Area MoS2 atomic layers with chemical vapor deposition. Adv. Mater. 24, 2320–2325 (2012)CrossRef
42.
Bertolazzi, S., Brivio, J., Kis, A.: Stretching and breaking of ultrathin MoS2. ACS Nano 5, 9703–9709 (2011)CrossRef
43.
Marianetti, C.A., Yevick, H.G.: Failure mechanisms of graphene under tension. Phys. Rev. Lett. 105, 245502 (2010)CrossRef
44.
Rice, C., Young, R.J., Zan, R., Bangert, U., Wolverson, D., Georgiou, T., Jalil, R., Novoselov, K.S.: Raman-scattering measurements and first-principles calculations of strain-induced phonon shifts in monolayer MoS2. Phys. Rev. B 87, 081307 (2013)CrossRef
45.
Lee, C., Yan, H., Brus, L.E., Heinz, T.F., Hone, J., Ryu, S.: Anomalous lattice vibrations of single- and 5-layer MoS2. ACS Nano 4, 2695–2700 (2010)CrossRef
46.
Bhattacharyya, S., Singh, A.K.: Semiconductor-metal transition in semiconducting bi-layer sheets of transition-metal dichalcogenides. Phys. Rev. B 86, 075454 (2012)CrossRef
47.
Scalise, E., Houssa, M., Pourtois, G., Afanas’ev, V.V., Stesmans, A.: Strain-induced semiconductor to metal transition in the two-dimensional honeycomb structure of MoS2. Nano Res. 5, 43–48 (2012)CrossRef
48.
Feng, J., Qian, X., Huang, C.-W., Li, J.: Strain-engineered artificial atom as a broad-spectrum solar energy funnel. Nat. Photonics 6, 866–872 (2012)CrossRef
49.
Pan, H., Zhang, Y.W.: Tuning the electronic and magnetic properties of MoS2 nanoribbons by Strain Engineering. J. Phys. Chem. C 116, 11752–11757 (2012)CrossRef
50.
Shidpour, R., Manteghian, M.: A density functional study of strong local magnetism creation on MoS2 nanoribbon by sulfur vacancy. Nanoscale 2, 1429–1435 (2010)CrossRef
51.
Pan, H., Zhang, Y.W.: Edge-dependent structural, electronic and magnetic properties of MoS2 nanoribbons. J. Mater. Chem. 22, 7280–7290 (2012)CrossRef
52.
Dolui, K., Das Pemmaraju, C., Sanvito, S.: electric field effects on armchair MoS2 nanoribbons. Acs Nano 6, 4823–4834 (2012)
53.
Yue, Q., Chang, S.L., Kang, J., Zhang, X.A., Shao, Z.Z., Qin, S.Q., Li, J.B.: Bandgap tuning in armchair MoS2 nanoribbon. J. Phys. Condens. Mat. 24, 335501 (2012)CrossRef
54.
Li, Y.F., Wu, D.H., Zhou, Z., Cabrera, C.R., Chen, Z.F.: Enhanced li adsorption and diffusion on MoS2 zigzag nanoribbons by edge effects: a computational study. J. Phys. Chem. Lett. 3, 2221–2227 (2012)CrossRef
55.
Yang, S.Q., Li, D.X., Zhang, T.R., Tao, Z.L., Chen, J.: First-principles study of zigzag MoS2 nanoribbon as a promising cathode material for rechargeable Mg batteries. J. Phys. Chem. C 116, 1307–1312 (2012)CrossRef
56.
Tenne, R., Margulis, L., Genut, M., Hodes, G.: Polyhedral and cylindrical structures of tungsten disulfide. Nature 360, 444–446 (1992)CrossRef
57.
Seifert, G., Terrones, H., Terrones, M., Jungnickel, G., Frauenheim, T.: Structure and electronic properties of MoS2 nanotubes. Phys. Rev. Lett. 85, 146–149 (2000)CrossRef
58.
Lu, P., Wu, X.J., Guo, W.L., Zeng, X.C.: Strain-dependent electronic and magnetic properties of MoS2 monolayer, bi-layer, nanoribbons and nanotubes. Phys. Chem. Chem. Phys. 14, 13035–13040 (2012)CrossRef
59.
Helveg, S., Lauritsen, J.V., Laegsgaard, E., Stensgaard, I., Norskov, J.K., Clausen, B.S., Topsoe, H., Besenbacher, F.: Atomic-scale structure of single-layer MoS2 nanoclusters. Phys. Rev. Lett. 84, 951–954 (2000)CrossRef
60.
Karunadasa, H.I., Montalvo, E., Sun, Y., Majda, M., Long, J.R., Chang, C.J.: A molecular MoS2 edge site mimic for catalytic hydrogen generation. Science 335, 698–702 (2012)CrossRef
61.
Schweiger, H., Raybaud, P., Kresse, G., Toulhoat, H.: Shape and edge sites modifications of MoS2 catalytic nanoparticles induced by working conditions: a theoretical study. J. Catal. 207, 76–87 (2002)CrossRef
62.
Wieting, T.J., Verble, J.L.: Infrared and Raman studies of long-wavelength optical phonons in hexagonal MoS2. Phys. Rev. B 3, 4286–4292 (1971)CrossRef
Metadata
Title
MoS2: A First-Principles Perspective
Authors
Yingchun Cheng
Udo Schwingenschlögl
Copyright Year
2014
Book
MoS2

Print ISBN: 978-3-319-02849-1

Electronic ISBN: 978-3-319-02850-7

Copyright Year: 2014

DOI
https://doi.org/10.1007/978-3-319-02850-7_5