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MoS2 pp 77–101Cite as

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

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Part of the book series: Lecture Notes in Nanoscale Science and Technology ((LNNST,volume 21))

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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Acknowledgments

J. Li gratefully acknowledges financial support from the National Science Fund for Distinguished Young Scholar (Grant No. 60925016). This work is partially supported by the National Basic Research Program of China (Grant No. 2011CB921901).

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Authors and Affiliations

  1. State Key Laboratory for Superlattics and Microstructures, Institute of Semiconductors, Chinese Academy of Sciences, P. O. Box 912, Beijing, 100083, China

    Jun Kang & Jingbo Li

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  1. Jun Kang
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  2. Jingbo Li
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Correspondence to Jingbo Li .

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  1. State Key Laboratory of Electronic, University of Electronic Science and Technology, Chengdu, People's Republic of China

    Zhiming M. Wang

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Kang, J., Li, J. (2014). Ab Initio Study on MoS2 and Its Family: Chemical Trend, Band Alignment, Alloying, and Gap Modulation. In: Wang, Z. (eds) MoS2. Lecture Notes in Nanoscale Science and Technology, vol 21. Springer, Cham. https://doi.org/10.1007/978-3-319-02850-7_4

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