  Recently, an experimental study developed an efficient way to obtain
sulfur-doped gamma-graphdiyne. This study has shown that this new material
could have promising applications in lithium-ion batteries, but the complete
understanding of how the sulfur atoms are incorporated into the graphdiyne
network is still missing. In this work, we have investigated the sulfur doping
process through molecular dynamics and density functional theory simulations.
Our results suggest that the doped induced distortions of the gamma-graphdiyne
pores prevent the incorporation of more than two sulfur atoms. The most common
configuration is the incorporation of just one sulfur atom per the graphdiyne
pore.
