Comparative study of electronic and magnetic properties of $M$Pc ($M$ = Fe, Co) molecules physisorbed on 2D MoS${}_2$ and graphene

Abstract

In this paper, we have done a comparative study of electronic and magnetic properties of iron phthalocyanine (FePc) and cobalt phthalocyanine (CoPc) molecules physisorbed on monolayer of MoS${}_2$ and graphene by using density functional theory. Various different types of physisorption sites have been considered for both surfaces. Our calculations reveal that the $M$Pc molecules prefer the S-top position on MoS${}_2$. However, on graphene, FePc molecule prefers the bridge position while CoPc molecule prefers the top position. The $M$Pc molecules are physisorbed strongly on the MoS${}_2$ surface than the graphene ($\sim$ 2.5 eV higher physisorption energy). Analysis of magnetic properties indicates the presence of strong spin dipole moment opposite to the spin moment and hence a huge reduction of effective spin moment can be observed. Our calculations of magnetic anisotropy energies using both variational approach and $2^{nd}$ order perturbation approach indicate no significant changes after physisorption. In case of FePc, an out-of-plane easy axis and in case of CoPc, an in-plane easy axis can be seen. Calculations of work function indicate a reduction of MoS${}_2$ work function $\sim$ 1 eV due to physisorption of $M$Pc molecules while it does not change significantly in case of graphene.

References in corpus (11)

• The electronic properties of graphene
• Graphene: Status and Prospects
• Single-layer MoS2 as efficient photocatalyst
• A systematic study of structural, electronic and optical properties of atomic scale defects in 2D transition metal dichalcogenides MX${}_2$ (M = Mo,W; X = S, Se, Te)
• Adatoms and clusters of 3d transition metals on graphene: Electronic and magnetic configurations
• Transition metal ad-atoms on graphene: Influence of local Coulomb interactions on chemical bonding and magnetic moments
• Reversible Single Spin Control of Individual Magnetic Molecule by Hydrogen Atom Adsorption
• Enhanced absorption of monolayer MoS2 with resonant back reflector
• Graphene as a reversible spin manipulator of molecular magnets
• Iron porphyrin molecules on Cu(001): Influence of adlayers and ligands on the magnetic properties
• Correlated electron behavior of metalorganic molecules: insights from density functional theory combined with many-body effects using exact diagonalization

Cited by in corpus (3)

• Coupled Yu-Shiba-Rusinov states in molecular dimers on NbSe${}_2$
• Quasiparticle electronic structure of phthalocyanine:TMD interfaces from first-principles $GW$
• Ab initio theory of graphene-iron(II) phthalocyanine hybrid systems as scalable molecular spintronics