Semiconductor-metal transition in semiconducting bilayer sheets of transition-metal dichalcogenides
Year: 2012
Type: article
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.
Source: Physical Review B
Institution: Indian Institute of Science Bangalore
Language: English
Subfield: Materials Chemistry
Field: Materials Science
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W2014987464