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

2014 | OriginalPaper | Chapter

4. Ab Initio Study on MoS2 and Its Family: Chemical Trend, Band Alignment, Alloying, and Gap Modulation

Authors : Jun Kang, Jingbo Li

Published in: MoS2

Publisher: Springer International Publishing

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Abstract

In this chapter, recent progresses on the theoretical study of low-dimensional semiconducting transition metal dichalcogenides (TMD) MX2 (M = Mo, W; X = S, Se, Te) are reviewed. The chemical trends in basic structural and electronic properties are discussed, and the band offsets between MX2 monolayers are calculated. A simple model is proposed to interpret the chemical trends of the band offsets. Moreover, the suitable band edge position of MoS2 monolayer makes it a good candidate for the photo-splitting of water. The cluster expansion method and special quasi-random structure approach are employed to study the properties of MX2 alloys. It is demonstrated that in (S, Se) alloys, there exist stable-ordered alloy structures even at 0 K, whereas in (Se,Te) and (S,Te) alloys, phase separation into the two constituents will occur at 0 K. Nevertheless, a complete miscibility in these alloys can be achieved by increasing temperature. Finally, we show that the bandgap of MX2 nanostructures can be efficiently modulated by strain, electronic field, and alloying. By increasing strain or electric field strength, the bandgap of MX2 can be reduced, and gap closure is achieved when the strain/field strength reaches a critical value. In MX2 alloys, the bandgap and band edge position varies as the composition changes, and exhibits bowing effect, which is a joint effect of volume deformation, chemical difference, and structure relaxation. More importantly, the direct gap character of MX2 monolayer is retained in the alloys, making them good candidates for 2D optoelectronics.

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previous chapter Tunable Electronic and Dielectric Properties of Molybdenum Disulfide
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Literature
1.
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. 102, 10451 (2005)CrossRef
2.
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., Boland, 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., Nicolosi, V.: Two-dimensional nanosheets produced by liquid exfoliation of layered materials. Science 331, 568 (2011)CrossRef
3.
Tongay, S., Zhou, J., Ataca, C., Lo, K., Matthews, T.S., Li, J., Grossman, J.C., Wu, J.: Thermally driven crossover from indirect toward direct bandgap in 2D semiconductors: MoSe2 versus MoS2. Nano Lett. 12, 5576 (2012)CrossRef
4.
Zeng, Z., Yin, Z., Huang, X., Li, H., He, Q., Lu, G., Boey, F., Zhang, H.: Single-layer semiconducting nanosheets: high-yield preparation and device fabrication. Angew. Chem. Int. Ed. 50, 11093 (2011)CrossRef
5.
Radisavljevic, B., Radenovic, A., Brivio, J., Giacometti, V., Kis, A.: Single-layer MoS2 transistors. Nature Nanotech. 6, 147 (2012)CrossRef
6.
Radisavljevic, B., Whitwicj, M.B., Kis, A.: Integrated circuits and logic operations based on single-layer MoS2. ACS. Nano. 5, 9934 (2011)CrossRef
7.
Mak, K.F., Lee, C., Hone, J., Shan, J., Heinz, T.F.: Atomically thin MoS2: a new direct-gap semiconductor. Phys. Rev. Lett. 105, 136805 (2010)CrossRef
8.
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 (2010)
9.
Cao, T., Wang, G., Han, W., Ye, H., Zhu, C., Shi, J., Niu, Q., Tan, P., Wang, E., Liu, B., Feng, J.: Valley-selective circular dichroism of monolayer molybdenum disulphide. Nat. Commun. 3, 887 (2012)CrossRef
10.
Zeng, H., Dai, J., Yao, W., Xiao, D., Cui, X.: Valley polarization in MoS2 monolayers by optical pumping. Nat. Nanotechnol. 7, 490 (2012)CrossRef
11.
Li, J., Wang, L.-W.: First principle study of core/shell structure quantum dots. Appl. Phys. Lett. 85, 2929 (2004)CrossRef
12.
Zhang, S.B., Wei, S.H., Zunger, A.: Microscopic origin of the phenomenological equilibrium doping limit rule in n-type III-V semiconductors. Phys. Rev. Lett. 84, 1232 (2000)CrossRef
13.
Kavan, L., Grätzel, M., Gilbert, S.E., Klemenz, C., Scheel, H.J.: Electrochemical and photoelectrochemical investigation of single-crystal anatase. J. Am. Chem. Soc. 118, 6716 (1996)CrossRef
14.
Kang, J., Tongay, S., Zhou, J., Li, J., Wu, J.: Band offsets and heterostructures of two-dimensional semiconductors. Appl. Phys. Lett. 102, 012111 (2013)CrossRef
15.
Johari, P., Shenoy, V.B.: Tuning the electronic properties of semiconducting transition metal dichalcogenides by applying mechanical strains. ACS. Nano. 6, 5449 (2012)CrossRef
16.
Yue, Q., Kang, J., Shao, Z., Zhang, X., Chang, S., Wang, G., Qin, S., Li, J.: Mechanical and electronic properties of monolayer MoS2 under elastic strain. Phys. Lett. A 376, 1166 (2012)CrossRef
17.
Ramasubramaniam, A., Naveh, D., Towe, E.: Tunable band gaps in bilayer transition-metal dichalcogenides. Phys. Rev. B 84, 205325 (2011)CrossRef
18.
Yue, Q., Chang, S., Kang, J., Zhang, X., Shao, Z., Qin, S., Li, J.: Bandgap tuning in armchair MoS2 nanoribbon. J. Phys. Condens. Matter 24, 335501 (2012)CrossRef
19.
Komsa, H.-P., Krasheninnikov, A.V.: Two-dimensional transition metal dichalcogenide alloys: stability and electronic properties. J. Phys. Chem. Lett. 3, 3652 (2012)CrossRef
20.
Kang, J., Tongay, J., Li, J., Wu, J.: Monolayer semiconducting transition metal dichalcogenide alloys: stability and band bowing. J. Appl. Phys. 113, 143703 (2013)
21.
Kresse, G., Furthmuller, J.: Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B 54, 11169 (1996)CrossRef
22.
Soler, J.M., Artacho, E., Gale, J.D., García, A., Junquera, J., Ordejón, P., Sánchez-Portal, D.: The SIESTA method for ab initio order-N materials simulation. J. Phys. Condens. Matter 14, 2745 (2002)CrossRef
23.
Heyd, J., Scuseria, G.E., Ernzerhof, M.: Hybrid functionals based on a screened Coulomb potential. J. Chem. Phys. 118, 8207 (2003)CrossRef
24.
Sanchez, J., Ducastelle, F., Gratias, D.: Generalized cluster description of multicomponent systems. Phys. A 128, 334 (1984)CrossRef
25.
Ferreira, L.G., Wei, S.-H., Zunger, A.: First-principles calculation of alloy phase diagrams: The renormalized-interaction approach. Phys. Rev. B 40, 3197 (1989)CrossRef
26.
Zunger, A., Wei, S.-H., Ferreira, L.G., Bernard, J.E.: Special quasirandom structures. Phys. Rev. Lett. 65, 353 (1990)CrossRef
27.
Van de Walle, A., Asta, M., Ceder, G.: The alloy theoretic automated toolkit: a user guide. Calphad 26, 539 (2002)CrossRef
28.
Castellanos-Gomez, A., Poot, M., Steele, G.A., Van der Zant, H.S.J., Agraït, N., Rubio-Bollinger, G.: Elastic properties of freely suspended MoS2 nanosheets. Adv. Mater. 24, 772 (2012)CrossRef
29.
Wei, S.-H., Zunger, A.: Band offsets and optical bowings of chalcopyrites and Zn-based II-VI alloys. J. Appl. Phys. 78, 3846 (1995)CrossRef
30.
Gai, Y., Li, J., Li, S–.S., Xia, J.-B., Wei, S.-H.: Design of narrow-gap TiO2: a passivated codoping approach for enhanced photoelectrochemical activity. Phys. Rev. Lett. 102, 036402 (2009)CrossRef
31.
Chakrapani, V., Angus, J.C., Anderson, A.B., Wolter, S.D., Stoner, B.R., Sumanasekera, G.U.: Charge transfer equilibria between diamond and an aqueous oxygen electrochemical redox couple. Science 318, 1424 (2007)CrossRef
32.
Jiang, H.: Electronic band structures of molybdenum and tungsten dichalcogenides by the GW approach. J. Phys. Chem. C 116, 7664 (2012)CrossRef
33.
Lambrecht, W.R.L., Segall, B.: Electronic structure and equilibrium properties of Ga x Al1-x N alloys. Phys. Rev. B 47, 9289 (1993)CrossRef
34.
Alling, B., Ruban, A.V., Karimi, A., Peil, O.E., Simak, S.I., Hultman, L., Abrikosov, I.A.: Mixing and decomposition thermodynamics of c-Ti1-x Al x N from first-principles calculations. Phys. Rev. B 75, 045123 (2007)CrossRef
35.
Teles, L.K., Furthmüller, J., Scolfaro, L.M.R., Leite, J.R., Bechstedt, F.: First-principles calculations of the thermodynamic and structural properties of strained InxGa1-xN and Al x Ga1-x N alloys. Phys. Rev. B 62, 2475 (2000)CrossRef
36.
Zhang, Z., Guo, W.: Energy-gap modulation of BN ribbons by transverse electric fields: first-principles calculations. Phys. Rev. B 77, 075403 (2008)CrossRef
37.
Zheng, F., Liu, Z., Wu, J., Duan, W., Gu, B.-L.: Scaling law of the giant Stark effect in boron nitride nanoribbons and nanotubes. Phys. Rev. B 78, 085423 (2008)CrossRef
38.
Wu, J., Walukiewicz, W., Yu, K.M., Ager, J.W., Haller, E.E., Miotkowski, I., Ramdas, A.K., Su, C.-H., Sou, I.K., Perera, R.C.C., Denlinger, J.D.: Origin of the large band-gap bowing in highly mismatched semiconductor alloys. Phys. Rev. B 67, 035207 (2003)CrossRef
39.
Wu, J., Walukiewicz, W., Yu, K.M., Denlinger, J.D., Shan, W., Ager, J.W., Kimura, A., Tang, H.F., Kuech, T.F.: Valence band hybridization in N-rich GaN1−x As x alloys. Phys. Rev. B 70, 115214 (2004)CrossRef
40.
Yin, W.-J., Gong, X.-G., Wei, S.-H.: Origin of the unusually large band-gap bowing and the breakdown of the band-edge distribution rule in the Sn x Ge1−x alloys. Phys. Rev. B 78, 161203 (2008)CrossRef
41.
Wei, S.-H., Zunger, A.: Disorder effects on the density of states of the II-VI semiconductor alloys Hg0.5Cd0.5Te, Cd0.5Zn0.5Te, and Hg0.5Zn0.5Te. Phys. Rev. B 43, 1662 (1991)CrossRef
42.
Bernard, J.E., Zunger, A.: Optical bowing in zinc chalcogenide semiconductor alloys. Phys. Rev. B 34, 5992 (1986)CrossRef
Metadata
Title
Ab Initio Study on MoS2 and Its Family: Chemical Trend, Band Alignment, Alloying, and Gap Modulation
Authors
Jun Kang
Jingbo Li
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_4