Abstract:We analyze the electronic structure and level alignment of transition-metal phthalocyanine (MPc) molecules adsorbed on two-dimensional MoS 2 employing density functional theory (DFT) calculations. We develop a procedure for multi-objective optimal tuning of parameters of range-separated hybrid functionals in these mixed-dimensional systems. Using this procedure, which leads to the asymptotically-correct exchangecorrelation potential between molecule and two-dimensional material, we obtain electronic structures… Show more
“…This comparison shows that the substrate screening GW is very accurate: for all quantities reported in Table I, substrate screening GW leads to an agreement with direct GW results within 0.05 eV. We also note that our GW results on H 2 Pc:MoS 2 and ZnPc:MoS 2 are in agreement with other calculations of the same systems (but with slightly different simulation cells) using range-separated hybrid functionals 64 .…”
“…This comparison shows that the substrate screening GW is very accurate: for all quantities reported in Table I, substrate screening GW leads to an agreement with direct GW results within 0.05 eV. We also note that our GW results on H 2 Pc:MoS 2 and ZnPc:MoS 2 are in agreement with other calculations of the same systems (but with slightly different simulation cells) using range-separated hybrid functionals 64 .…”
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.