Structure of twisted transition metal dichalcogenide bilayers
ORAL
Abstract
We present density functional (DFT) calculations of the reconstruction in transition metal dichalcogenide (TMD) hetero-bilayers twisted a small angle from from commensurate 180-degree stacking [1]. In both MoS2/WS2 and MoSe2/WSe2, the bilayer untwists and reconstructs to increase the area of the domains with the lowest energy stacking [2]. The overall twist is concentrated in the domain walls and vertices, where the energetic cost of twisting away from 180 degrees is reduced.
1. Aubrey T. Hanbicki, et al., “Double Indirect Interlayer Exciton in a MoSe2/WSe2 van der Waals Heterostructure”, ACS Nano 12, 4719-4726 (2018).
2. Madeleine Phillips and C. Stephen Hellberg, “Commensurate structures in twisted transition metal dichalcogenide heterobilayers”, arXiv:1909.02495
*M.P. holds a National Research Council fellowship at NRL.
1. Aubrey T. Hanbicki, et al., “Double Indirect Interlayer Exciton in a MoSe2/WSe2 van der Waals Heterostructure”, ACS Nano 12, 4719-4726 (2018).
2. Madeleine Phillips and C. Stephen Hellberg, “Commensurate structures in twisted transition metal dichalcogenide heterobilayers”, arXiv:1909.02495
*M.P. holds a National Research Council fellowship at NRL.
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Presenters
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C Stephen Hellberg
U.S. Naval Research Lab, United States Naval Research Laboratory, Naval Research Laboratory
Authors
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C Stephen Hellberg
U.S. Naval Research Lab, United States Naval Research Laboratory, Naval Research Laboratory
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Madeleine Phillips
U.S. Naval Research Lab