First-principles study of bilayer polymeric manganese phthalocyanine

Park, Haechan; Liu, Shuanglong; Fry, James N.; Cheng, Hai-Ping

doi:10.1103/physrevb.105.195408

First-principles study of bilayer polymeric manganese phthalocyanine

Journal Article · Thu May 05 00:00:00 EDT 2022 · Physical Review. B

DOI:https://doi.org/10.1103/physrevb.105.195408· OSTI ID:1979760

Park, Haechan ^[1]; ^[2]; ^[2]; ^[2]

University of Florida, Gainesville, FL (United States); OSTI
University of Florida, Gainesville, FL (United States)

Here we study bilayer manganese phthalocyanine (MnPc) molecules and MnPc polymeric sheets using first-principles simulations with a focus on the magnetic interactions between Mn atoms. We find that the most stable position of the upper layer with respect to the lower layer is shifted about 1/8 of a lattice vector from the center of the bottom layer along the direction toward a nearest-neighbor N atom. The magnetic ground state is the Néel antiferromagnetic (AFM) configuration within a layer and ferromagnetic (FM) between Mn atoms in adjacent layers. In this state, the system becomes a semiconductor with an indirect band gap of 11meV. The strongest interaction is the interlayer coupling between the closest Mn atoms. A maximally localized Wannier analysis suggests that the dominant coupling pathway is Mn-(N,C)-Mn rather than a direct Mn-Mn coupling. The maximum calculated magnetic anisotropy energy is found to be 1.0meV per Mn atom. We also find that the bilayer molecule shows a significant stacking angle change from FM to AFM configurations accompanied by a change of orbital filling ordering.

View Accepted Manuscript (DOE)

Research Organization:: University of Florida, Gainesville, FL (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: FG02-02ER45995; SC0019330

OSTI ID:: 1979760

Journal Information:: Physical Review. B, Journal Name: Physical Review. B Journal Issue: 19 Vol. 105; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

References (47)

Modulating the Ferromagnet/Molecule Spin Hybridization Using an Artificial Magnetoelectric Studniarek, Michał; Cherifi-Hertel, Salia; Urbain, Etienne Advanced Functional Materials, Vol. 27, Issue 27 https://doi.org/10.1002/adfm.201700259	journal	May 2017
Molecular Thin Films: A New Type of Magnetic Switch Heutz, S.; Mitra, C.; Wu, W. Advanced Materials, Vol. 19, Issue 21 https://doi.org/10.1002/adma.200701458	journal	November 2007
wannier90: A tool for obtaining maximally-localised Wannier functions Mostofi, Arash A.; Yates, Jonathan R.; Lee, Young-Su Computer Physics Communications, Vol. 178, Issue 9 https://doi.org/10.1016/j.cpc.2007.11.016	journal	May 2008
Recent Developments in Perpendicular Magnetic Anisotropy Thin Films for Data Storage Applications Tudu, Bharati; Tiwari, Ashutosh Vacuum, Vol. 146 https://doi.org/10.1016/j.vacuum.2017.01.031	journal	December 2017
Chemical Switching of the Magnetic Coupling in a MnPc Dimer by Means of Chemisorption and Axial Ligands Brena, Barbara; Sanyal, Biplab; Herper, Heike C. The Journal of Physical Chemistry C, Vol. 124, Issue 49 https://doi.org/10.1021/acs.jpcc.0c08448	journal	November 2020
Room Temperature Intrinsic Ferromagnetism in Epitaxial Manganese Selenide Films in the Monolayer Limit O’Hara, Dante J.; Zhu, Tiancong; Trout, Amanda H. Nano Letters, Vol. 18, Issue 5 https://doi.org/10.1021/acs.nanolett.8b00683	journal	April 2018
Magnetism of Phthalocyanine-Based Organometallic Single Porous Sheet Zhou, Jian; Sun, Qiang Journal of the American Chemical Society, Vol. 133, Issue 38 https://doi.org/10.1021/ja204990j	journal	September 2011
Asymmetric Design of Spin-Crossover Complexes to Increase the Volatility for Surface Deposition Gakiya-Teruya, Miguel; Jiang, Xuanyuan; Le, Duy Journal of the American Chemical Society, Vol. 143, Issue 36 https://doi.org/10.1021/jacs.1c04598	journal	September 2021
Tunable Transport Gap in Phosphorene Das, Saptarshi; Zhang, Wei; Demarteau, Marcel Nano Letters, Vol. 14, Issue 10 https://doi.org/10.1021/nl5025535	journal	August 2014
Phosphorene: An Unexplored 2D Semiconductor with a High Hole Mobility Liu, Han; Neal, Adam T.; Zhu, Zhen ACS Nano, Vol. 8, Issue 4 https://doi.org/10.1021/nn501226z	journal	March 2014
Valleytronics in 2D materials Schaibley, John R.; Yu, Hongyi; Clark, Genevieve Nature Reviews Materials, Vol. 1, Issue 11 https://doi.org/10.1038/natrevmats.2016.55	journal	August 2016
Discovery of intrinsic ferromagnetism in two-dimensional van der Waals crystals Gong, Cheng; Li, Lin; Li, Zhenglu Nature, Vol. 546, Issue 7657 https://doi.org/10.1038/nature22060	journal	April 2017
Layer-dependent ferromagnetism in a van der Waals crystal down to the monolayer limit Huang, Bevin; Clark, Genevieve; Navarro-Moratalla, Efrén Nature, Vol. 546, Issue 7657 https://doi.org/10.1038/nature22391	journal	June 2017
Long-range ferrimagnetic order in a two-dimensional supramolecular Kondo lattice Girovsky, Jan; Nowakowski, Jan; Ali, Md. Ehesan Nature Communications, Vol. 8, Issue 1 https://doi.org/10.1038/ncomms15388	journal	May 2017
Activating the molecular spinterface Cinchetti, Mirko; Dediu, V. Alek; Hueso, Luis E. Nature Materials, Vol. 16, Issue 5 https://doi.org/10.1038/nmat4902	journal	April 2017
The rise of spinterface science Sanvito, Stefano Nature Physics, Vol. 6, Issue 8 https://doi.org/10.1038/nphys1714	journal	June 2010
Switching 2D magnetic states via pressure tuning of layer stacking Song, Tiancheng; Fei, Zaiyao; Yankowitz, Matthew Nature Materials, Vol. 18, Issue 12 https://doi.org/10.1038/s41563-019-0505-2	journal	October 2019
Strong room-temperature ferromagnetism in VSe2 monolayers on van der Waals substrates Bonilla, Manuel; Kolekar, Sadhu; Ma, Yujing Nature Nanotechnology, Vol. 13, Issue 4 https://doi.org/10.1038/s41565-018-0063-9	journal	February 2018
Electrical control of 2D magnetism in bilayer CrI3 Huang, Bevin; Clark, Genevieve; Klein, Dahlia R. Nature Nanotechnology, Vol. 13, Issue 7 https://doi.org/10.1038/s41565-018-0121-3	journal	April 2018
Gate-tunable room-temperature ferromagnetism in two-dimensional Fe3GeTe2 Deng, Yujun; Yu, Yijun; Song, Yichen Nature, Vol. 563, Issue 7729 https://doi.org/10.1038/s41586-018-0626-9	journal	October 2018
Magnetism in two-dimensional van der Waals materials Burch, Kenneth S.; Mandrus, David; Park, Je-Geun Nature, Vol. 563, Issue 7729 https://doi.org/10.1038/s41586-018-0631-z	journal	October 2018
2D materials for spintronic devices Ahn, Ethan C. npj 2D Materials and Applications, Vol. 4, Issue 1 https://doi.org/10.1038/s41699-020-0152-0	journal	June 2020
Direct observation of a highly spin-polarized organic spinterface at room temperature Djeghloul, F.; Ibrahim, F.; Cantoni, M. Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep01272	journal	February 2013
Step-by-step on-surface synthesis: from manganese phthalocyanines to their polymeric form Koudia, M.; Abel, M. Chem. Commun., Vol. 50, Issue 62 https://doi.org/10.1039/C4CC02792B	journal	January 2014
Controlled doping of transition metal dichalcogenides by metal work function tuning in phthalocyanine compounds Benjamin, Christopher J.; Zhang, Suki; Chen, Zhihong Nanoscale, Vol. 10, Issue 11 https://doi.org/10.1039/C7NR08497H	journal	January 2018
Paramagnetic Anisotropy, Electronic Structure, and Ferromagnetism in Spin S = 32 Manganese(II) Phthalocyanine Barraclough, C. G.; Martin, R. L.; Mitra, S. The Journal of Chemical Physics, Vol. 53, Issue 5 https://doi.org/10.1063/1.1674236	journal	September 1970
Interpretation of the magnetic properties of manganese (II) phthalocyanine Barraclough, C. G.; Gregson, A. K.; Mitra, S. The Journal of Chemical Physics, Vol. 60, Issue 3 https://doi.org/10.1063/1.1681174	journal	February 1974
Preparation and magnetic properties of manganese(II) phthalocyanine thin films Yamada, Hiroyuki; Shimada, Toshihiro; Koma, Atsushi The Journal of Chemical Physics, Vol. 108, Issue 24 https://doi.org/10.1063/1.476486	journal	June 1998
Helical spin structure in iron chains with hybridized boundaries Vargas, Nicolas M.; Torres, Felipe; Baker, Alexander A. Applied Physics Letters, Vol. 117, Issue 21 https://doi.org/10.1063/5.0022926	journal	November 2020
Opportunities and challenges of 2D magnetic van der Waals materials: magnetic graphene? Park, Je-Geun Journal of Physics: Condensed Matter, Vol. 28, Issue 30 https://doi.org/10.1088/0953-8984/28/30/301001	journal	June 2016
On the origin of magnetic anisotropy in two dimensional CrI ₃ Lado, J. L.; Fernández-Rossier, J. 2D Materials, Vol. 4, Issue 3 https://doi.org/10.1088/2053-1583/aa75ed	journal	June 2017
Inhomogeneous Electron Gas Hohenberg, P.; Kohn, W. Physical Review, Vol. 136, Issue 3B, p. B864-B871 https://doi.org/10.1103/PhysRev.136.B864	journal	November 1964
Self-Consistent Equations Including Exchange and Correlation Effects Kohn, W.; Sham, L. J. Physical Review, Vol. 140, Issue 4A, p. A1133-A1138 https://doi.org/10.1103/PhysRev.140.A1133	journal	November 1965
Special points for Brillouin-zone integrations Monkhorst, Hendrik J.; Pack, James D. Physical Review B, Vol. 13, Issue 12, p. 5188-5192 https://doi.org/10.1103/PhysRevB.13.5188	journal	June 1976
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Density-functional theory and strong interactions: Orbital ordering in Mott-Hubbard insulators Liechtenstein, A. I.; Anisimov, V. I.; Zaanen, J. Physical Review B, Vol. 52, Issue 8 https://doi.org/10.1103/PhysRevB.52.R5467	journal	August 1995
Maximally localized generalized Wannier functions for composite energy bands Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 56, Issue 20 https://doi.org/10.1103/PhysRevB.56.12847	journal	November 1997
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Maximally localized Wannier functions for entangled energy bands Souza, Ivo; Marzari, Nicola; Vanderbilt, David Physical Review B, Vol. 65, Issue 3 https://doi.org/10.1103/PhysRevB.65.035109	journal	December 2001
Structure-dependent exchange in the organic magnets Cu(II)Pc and Mn(II)Pc Wu, Wei; Kerridge, A.; Harker, A. H. Physical Review B, Vol. 77, Issue 18 https://doi.org/10.1103/PhysRevB.77.184403	journal	May 2008
Van der Waals density functionals applied to solids Klimeš, Jiří; Bowler, David R.; Michaelides, Angelos Physical Review B, Vol. 83, Issue 19 https://doi.org/10.1103/PhysRevB.83.195131	journal	May 2011
Magnetic phase transition induced by electrostatic gating in two-dimensional square metal-organic frameworks Wang, Yun-Peng; Li, Xiang-Guo; Liu, Shuang-Long Physical Review B, Vol. 97, Issue 11 https://doi.org/10.1103/PhysRevB.97.115419	journal	March 2018
Atomically Thin MoS2 A New Direct-Gap Semiconductor Mak, Kin Fai; Lee, Changgu; Hone, James Physical Review Letters, Vol. 105, Issue 13, Article No.136805 https://doi.org/10.1103/PhysRevLett.105.136805	journal	September 2010
Perpendicular magnetic anisotropy at transition metal/oxide interfaces and applications Dieny, B.; Chshiev, M. Reviews of Modern Physics, Vol. 89, Issue 2 https://doi.org/10.1103/RevModPhys.89.025008	journal	June 2017
Giant perpendicular magnetic anisotropy in Fe/III-V nitride thin films Yu, Jie-Xiang; Zang, Jiadong Science Advances, Vol. 4, Issue 3 https://doi.org/10.1126/sciadv.aar7814	journal	March 2018
Electric Field Effect in Atomically Thin Carbon Films Novoselov, K. S. Science, Vol. 306, Issue 5696, p. 666-669 https://doi.org/10.1126/science.1102896	journal	October 2004

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First-principles study of bilayer polymeric manganese phthalocyanine

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