Regensburg 2022 – scientific programme

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O: Fachverband Oberflächenphysik

O 48: 2D Materials 1: Electronic Structure of Transition Metal Dichalcogenides

O 48.2: Talk

Wednesday, September 7, 2022, 15:15–15:30, S052

Non-linear optical response of TMD Nanotubes using Wannier interpolation — •Jyoti Krishna and Julen Ibañez-Azpiroz — Centro de Fisica de Materiales (CSIC-UPV/EHU), Donostia-San Sebastian, Spain

Single crystals lacking an inversion center display a non-vanishing second-order response known as shift current- a dominant contribution to the bulk photovoltaic effect. There has been a renewed interest in novel materials with large non-linear absorption capabilities[1]. Here we focus on transition metal dichalcogenide nanotubes, which have recently exhibited a short-circuit intensity showing orders of magnitude enhancement over the monolayer value[2]. We systematically explore the implications of the different chiral indexes on both linear and quadratic optical responses for single-walled TMD NT employing the Wannier interpolation technique. We classify the allowed symmetry and calculate the dependence of the magnitude of the response as a function of NT diameter and chirality. Finally, we discussed our results in the context of the experimental measurements.

Funding provided by the European Union's Horizon 2020 research and innovation programme under the European Research Council (ERC) grant agreement No 946629. (1) L. Z Tan, F. Zheng, F. Wang and A. M. Rappe, npj Comput. Mater. 2, 16026 (2016). (2) Y. J. Zhang et. Al Nature 570, 349 (2019). (3) G. Pizzi et. Al, J. Phys. Cond. Matt 32, 165902 (2020).