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Band shift of 2D transition-metal dichalcogenide alloys: size and composition effects

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Abstract

Band engineering of 2D transition-metal dichalcogenides (2D-TMDs) is a vital task for their applications in electronic and optoelectronic nanodevices. In this study, we investigate the joint effect from size and composition contributions on the band shift of 2D-TMD alloys in terms of atomic bond relaxation consideration. A theoretical model is proposed to pursue the underlying mechanism, which can connect the band offset with the atomic bonding identities in the 2D-TMD alloys. We reveal that the bandgap of 2D-TMD alloys presents a bowing shape owing to the size-dependent interaction among atoms and shows blue shift or red shift due to different intermixing of components. It is demonstrated that both size and composition can be performed as the useful methods to modulate the band shift, which suggests an effective way to realize the desirable properties of 2D-TMD alloys.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (Grant no. 11574080).

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  1. Key Laboratory of Low-Dimensional Quantum Structures and Quantum Control of Ministry of Education, Synergetic Innovation Center for Quantum Effects and Applications (SICQEA), Hunan Normal University, Changsha, 410081, China

    Yipeng Zhao, Zhe Zhang & Gang Ouyang

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Correspondence to Gang Ouyang.

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Zhao, Y., Zhang, Z. & Ouyang, G. Band shift of 2D transition-metal dichalcogenide alloys: size and composition effects. Appl. Phys. A 124, 292 (2018). https://doi.org/10.1007/s00339-018-1730-2

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