First-Principles Calculation of Optoelectronic Properties in 2D Materials: The Polytypic WS2 Case

Louis Maduro, Sabrya E. van Heijst, Sonia Conesa-Boj*

*Corresponding author for this work

Research output: Contribution to journalArticleScientificpeer-review

6 Citations (Scopus)
36 Downloads (Pure)

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.

Original languageEnglish
Pages (from-to)191-198
JournalACS Physical Chemistry Au
Volume2
Issue number3
DOIs
Publication statusPublished - 2022

Keywords

  • band gap
  • density functional theory (DFT)
  • energy-loss function
  • polytypism
  • two-dimensional materials

Fingerprint

Dive into the research topics of 'First-Principles Calculation of Optoelectronic Properties in 2D Materials: The Polytypic WS2 Case'. Together they form a unique fingerprint.

Cite this