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

Handle URI:
http://hdl.handle.net/10754/626474
Title:
Comparative study of electronic and magnetic properties of Pc ( = Fe, Co) molecules physisorbed on 2D MoS and graphene
Authors:
Haldar, Soumyajyoti; Bhandary, Sumanta; Vovusha, Hakkim; Sanyal, Biplab
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Publisher:
arXiv
Issue Date:
13-Sep-2017
ARXIV:
arXiv:1709.04540
Type:
Preprint
Additional Links:
http://arxiv.org/abs/1709.04540v1; http://arxiv.org/pdf/1709.04540v1
Appears in Collections:
Other/General Submission; Other/General Submission; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorHaldar, Soumyajyotien
dc.contributor.authorBhandary, Sumantaen
dc.contributor.authorVovusha, Hakkimen
dc.contributor.authorSanyal, Biplaben
dc.date.accessioned2017-12-28T07:32:11Z-
dc.date.available2017-12-28T07:32:11Z-
dc.date.issued2017-09-13en
dc.identifier.urihttp://hdl.handle.net/10754/626474-
dc.description.abstractIn 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.en
dc.publisherarXiven
dc.relation.urlhttp://arxiv.org/abs/1709.04540v1en
dc.relation.urlhttp://arxiv.org/pdf/1709.04540v1en
dc.rightsArchived with thanks to arXiven
dc.titleComparative study of electronic and magnetic properties of Pc ( = Fe, Co) molecules physisorbed on 2D MoS and grapheneen
dc.typePreprinten
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.eprint.versionPre-printen
dc.contributor.institutionInstitute of Theoretical Physics and Astrophysics, University of Kiel, Leibnizstrasse 15, 24098 Kiel, Germanyen
dc.contributor.institutionDivision of Materials Theory, Department of Physics and Astronomy, Uppsala University, Box-516, SE 75120, Swedenen
dc.contributor.institutionCentre de Physique Theorique (CPHT), Ecole Polytechnique, 91128 Palaiseau cedex, Franceen
dc.identifier.arxividarXiv:1709.04540en
kaust.authorVovusha, Hakkimen
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