Tunable inverted gap in monolayer quasi-metallic MoS2 induced by strong charge-lattice coupling

Xinmao Yin, Qixing Wang, Liang Cao, Chi Sin Tang, Xin Luo, Yujie Zheng, Lai Mun Wong, Shi Jie Wang, Su Ying Quek, Wenjing Zhang (), Andrivo Rusydi () and Andrew T. S. Wee ()
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Xinmao Yin: Shenzhen University
Qixing Wang: National University of Singapore
Liang Cao: National University of Singapore
Chi Sin Tang: National University of Singapore
Xin Luo: National University of Singapore
Yujie Zheng: National University of Singapore
Lai Mun Wong: A*STAR (Agency for Science, Technology and Research)
Shi Jie Wang: A*STAR (Agency for Science, Technology and Research)
Su Ying Quek: National University of Singapore
Wenjing Zhang: Shenzhen University
Andrivo Rusydi: National University of Singapore
Andrew T. S. Wee: National University of Singapore

Nature Communications, 2017, vol. 8, issue 1, 1-9

Abstract: Abstract Polymorphism of two-dimensional transition metal dichalcogenides such as molybdenum disulfide (MoS2) exhibit fascinating optical and transport properties. Here, we observe a tunable inverted gap (~0.50 eV) and a fundamental gap (~0.10 eV) in quasimetallic monolayer MoS2. Using spectral-weight transfer analysis, we find that the inverted gap is attributed to the strong charge–lattice coupling in two-dimensional transition metal dichalcogenides (2D-TMDs). A comprehensive experimental study, supported by theoretical calculations, is conducted to understand the transition of monolayer MoS2 on gold film from trigonal semiconducting 1H phase to the distorted octahedral quasimetallic 1T’ phase. We clarify that electron doping from gold, facilitated by interfacial tensile strain, is the key mechanism leading to its 1H–1T’ phase transition, thus resulting in the formation of the inverted gap. Our result shows the importance of charge–lattice coupling to the intrinsic properties of the inverted gap and polymorphism of MoS2, thereby unlocking new possibilities for 2D-TMD-based device fabrication.

Date: 2017
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DOI: 10.1038/s41467-017-00640-2

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