Semiconductor-metal transition in semiconducting bilayer sheets of transition-metal dichalcogenides

Bhattacharyya, Swastibrata and Singh, Abhishek K (2012) Semiconductor-metal transition in semiconducting bilayer sheets of transition-metal dichalcogenides. In: PHYSICAL REVIEW B, 86 (7).

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Abstract

Using first-principles calculations we show that the band gap of bilayer sheets of semiconducting transition-metal dichalcogenides (TMDs) can be reduced smoothly by applying vertical compressive pressure. These materials undergo a universal reversible semiconductor-to-metal (S-M) transition at a critical pressure. The S-M transition is attributed to lifting of the degeneracy of the bands at the Fermi level caused by interlayer interactions via charge transfer from the metal to the chalcogen. The S-M transition can be reproduced even after incorporating the band gap corrections using hybrid functionals and the GW method. The ability to tune the band gap of TMDs in a controlled fashion over a wide range of energy opens up the possibility for its usage in a range of applications.

Item Type:	Journal Article
Publication:	PHYSICAL REVIEW B
Publisher:	AMER PHYSICAL SOC
Additional Information:	Copyright for this article belongs to AMER PHYSICAL SOC
Department/Centre:	Division of Chemical Sciences > Materials Research Centre
Date Deposited:	19 Nov 2012 11:21
Last Modified:	19 Nov 2012 11:21
URI:	http://eprints.iisc.ac.in/id/eprint/45146

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