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.