Density-Functional Tight-Binding Simulations of Curvature-Controlled Layer Decoupling and Band-Gap Tuning in Bilayer MoS2
Koskinen, P., Fampiou, I., & Ramasubramaniam, A. (2014). Density-Functional Tight-Binding Simulations of Curvature-Controlled Layer Decoupling and Band-Gap Tuning in Bilayer MoS2. Physical review letters, 112(18), Article 186802. https://doi.org/10.1103/PhysRevLett.112.186802
Julkaistu sarjassa
Physical review lettersPäivämäärä
2014Tekijänoikeudet
© 2014 American Physical Society. Published in this repository with the kind permission of the publisher.
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 bendinginduced
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.
Julkaisija
American Physical SocietyISSN Hae Julkaisufoorumista
0031-9007Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/23806062
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