Decorating a WSe2 monolayer with Au nanoparticles: A study combined first-principles calculation with material genome approach

Hui Wen Tsao, Chao Cheng Kaun, Yen Hsun Su

研究成果: Article

摘要

Using first-principles calculations, we investigate the effect of absorbing different sizes of gold nanoparticles on a WSe2 monolayer. We find that absorption is via van der Waals interaction, giving different stable distances and adsorption energies for various sizes of gold nanoparticles. The absorbed Au nanoparticles dope the WSe2 monolayer and induce flat bands around the Fermi level, affecting the conductance of the systems. In addition, these calculated results form a data set for further machine learning studies. Combined with artificial neural network and genetic algorithm, the absorption energies and electronic states of extended systems are predicted.

原文English
文章編號125563
期刊Surface and Coatings Technology
388
DOIs
出版狀態Published - 2020 四月 25

All Science Journal Classification (ASJC) codes

  • Chemistry(all)
  • Condensed Matter Physics
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films
  • Materials Chemistry

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