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Density-functional tight-binding simulations of curvature-controlled layer decoupling and band-gap tuning in bilayer MoS2.
Phys Rev Lett ; 112(18): 186802, 2014 May 09.
Artigo em Inglês | MEDLINE | ID: mdl-24856713
ABSTRACT
Monolayer transition-metal dichalcogenides (TMDCs) display valley-selective circular dichroism due to the presence of time-reversal symmetry and the absence of inversion symmetry, making them promising candidates for valleytronics. In contrast, in bilayer TMDCs both symmetries are present and these desirable valley-selective properties are lost. Here, by using density-functional tight-binding electronic structure simulations and revised periodic boundary conditions, we show that bending of bilayer MoS2 sheets breaks band degeneracies and localizes states on separate layers due to bending-induced strain gradients across the sheets. We propose a strategy for employing bending deformations in bilayer TMDCs as a simple yet effective means of dynamically and reversibly tuning their band gaps while simultaneously tuning valley-selective physics.

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Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: Phys Rev Lett Ano de publicação: 2014 Tipo de documento: Artigo País de afiliação: Finlândia