First-Principles Calculation of Optoelectronic Properties in 2D Materials: The Polytypic WS 2 Case.

Autor: Maduro L; Kavli Institute of Nanoscience, Delft University of Technology, Delft, 2628CJ, The Netherlands., van Heijst SE; Kavli Institute of Nanoscience, Delft University of Technology, Delft, 2628CJ, The Netherlands., Conesa-Boj S; Kavli Institute of Nanoscience, Delft University of Technology, Delft, 2628CJ, The Netherlands.
Jazyk: angličtina
Zdroj: ACS physical chemistry Au [ACS Phys Chem Au] 2022 May 25; Vol. 2 (3), pp. 191-198. Date of Electronic Publication: 2022 Jan 10.
DOI: 10.1021/acsphyschemau.1c00038
Abstrakt: The phenomenon of polytypism, namely unconventional crystal phases displaying a mixture of stacking sequences, represents a powerful handle to design and engineer novel physical properties in two-dimensional (2D) materials. In this work, we characterize from first-principles the optoelectronic properties associated with the 2H/3R polytypism occurring in WS 2 nanomaterials by means of density functional theory (DFT) calculations. We evaluate the band gap, optical response, and energy-loss function associated with 2H/3R WS 2 nanomaterials and compare our predictions with experimental measurements of electron energy-loss spectroscopy (EELS) carried out in nanostructures exhibiting the same polytypism. Our results provide further input to the ongoing efforts toward the integration of polytypic 2D materials into functional devices.
Competing Interests: The authors declare no competing financial interest.
(© 2022 The Authors. Published by American Chemical Society.)
Databáze: MEDLINE
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