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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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|
|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|
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