5 years ago

Band structure and giant Stark effect in two-dimensional transition-metal dichalcogenides.

M. Javaid, Andrew D. Greentree, Salvy P. Russo, Daniel W. Drumm, K. Kalantar-Zadeh

We present a comprehensive study of the electronic structures of 192 configurations of 39 stable, layered, transition-metal dichalcogenides using density-functional theory. We show detailed investigations of their monolayer, bilayer, and trilayer structures' valence-band maxima, conduction-band minima, and band gap responses to transverse electric fields. We also report the critical fields where semiconductor-to-metal phase transitions occur. Our results show that band gap engineering by applying electric fields can be an effective strategy to modulate the electronic properties of transition-metal dichalcogenides for next-generation device applications.

Publisher URL: http://arxiv.org/abs/1711.03236

DOI: arXiv:1711.03236v1

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