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

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.