First-Principles Calculation of Optoelectronic Properties in 2D Materials
The Polytypic WS2 Case
Louis Maduro (TU Delft - QN/Conesa-Boj Lab, Kavli institute of nanoscience Delft)
S.E. Van Heijst (TU Delft - QN/Conesa-Boj Lab, Kavli institute of nanoscience Delft)
S Conesa Boj (Kavli institute of nanoscience Delft, TU Delft - QN/Conesa-Boj Lab)
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Abstract
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 WS2 nanomaterials by means of density functional theory (DFT) calculations. We evaluate the band gap, optical response, and energy-loss function associated with 2H/3R WS2 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.
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