中国物理B ›› 2025, Vol. 34 ›› Issue (11): 117302-117302.doi: 10.1088/1674-1056/ae0396

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Electron doping in FeSe monolayer and multilayer via metal phthalocyanine adsorption: A first-principles investigation

Fangyu Yang(杨方玉)1,2, Yan-Fang Zhang(张艳芳)1,2, Peixuan Li(李佩璇)1,2, and Shixuan Du(杜世萱)1,2,3,†   

  1. 1 Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    2 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing, China;
    3 Songshan Lake Material Laboratory, Dongguan 523808, China
  • 收稿日期:2025-06-16 修回日期:2025-08-20 接受日期:2025-09-05 发布日期:2025-10-30
  • 基金资助:
    We acknowledge the financial support from the National Natural Science Foundation of China (Grant No. 62488201) and the National Key Research and Development Program of China (Grant No. 2022YFA1204100).

Electron doping in FeSe monolayer and multilayer via metal phthalocyanine adsorption: A first-principles investigation

Fangyu Yang(杨方玉)1,2, Yan-Fang Zhang(张艳芳)1,2, Peixuan Li(李佩璇)1,2, and Shixuan Du(杜世萱)1,2,3,†   

  1. 1 Beijing National Laboratory for Condensed Matter Physics and Institute of Physics, Chinese Academy of Sciences, Beijing 100190, China;
    2 School of Physical Sciences, University of Chinese Academy of Sciences, Beijing, China;
    3 Songshan Lake Material Laboratory, Dongguan 523808, China
  • Received:2025-06-16 Revised:2025-08-20 Accepted:2025-09-05 Published:2025-10-30
  • Contact: Shixuan Du E-mail:sxdu@iphy.ac.cn
  • Supported by:
    We acknowledge the financial support from the National Natural Science Foundation of China (Grant No. 62488201) and the National Key Research and Development Program of China (Grant No. 2022YFA1204100).

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摘要： Electron doping has been established as an effective method to enhance the superconducting transition temperature and superconducting energy gap of FeSe thin films on strontium titanate (SrTiO3) substrates. Previous studies have demonstrated that electron/hole doping can be achieved through the adsorption of metal phthalocyanine (MPc, M = Co, Cu, Mn, Fe, and Ni) molecules on surfaces. This work explores the electron doping induced by the adsorption of MPc molecules, specifically cobalt phthalocyanine (CoPc) and copper phthalocyanine (CuPc), onto FeSe monolayer and multilayers. Utilizing first-principles calculations based on density functional theory, we demonstrate that charge rearrangement occurs when MPc molecules adsorb on the FeSe substrate, contributing to an accumulation of electrons at the interface. In the CoPc/FeSe systems, the electron accumulation increases with the layer number of FeSe substrate, converging for substrates with 3–5 layers. The analysis of the integrated planar charge difference up to the position with zero integrated charge transfer reveals that all the five MPc molecules donate electrons to the uppermost FeSe layer. The electron donation suggests that MPc adsorption can be a promising strategy to modulate the superconductivity of FeSe layers.

关键词: metal-phthalocyanine, multilayer FeSe, electron doping, interfaces

Abstract: Electron doping has been established as an effective method to enhance the superconducting transition temperature and superconducting energy gap of FeSe thin films on strontium titanate (SrTiO3) substrates. Previous studies have demonstrated that electron/hole doping can be achieved through the adsorption of metal phthalocyanine (MPc, M = Co, Cu, Mn, Fe, and Ni) molecules on surfaces. This work explores the electron doping induced by the adsorption of MPc molecules, specifically cobalt phthalocyanine (CoPc) and copper phthalocyanine (CuPc), onto FeSe monolayer and multilayers. Utilizing first-principles calculations based on density functional theory, we demonstrate that charge rearrangement occurs when MPc molecules adsorb on the FeSe substrate, contributing to an accumulation of electrons at the interface. In the CoPc/FeSe systems, the electron accumulation increases with the layer number of FeSe substrate, converging for substrates with 3–5 layers. The analysis of the integrated planar charge difference up to the position with zero integrated charge transfer reveals that all the five MPc molecules donate electrons to the uppermost FeSe layer. The electron donation suggests that MPc adsorption can be a promising strategy to modulate the superconductivity of FeSe layers.

Key words: metal-phthalocyanine, multilayer FeSe, electron doping, interfaces

中图分类号:  (Electron states at surfaces and interfaces)

  • 73.20.-r
68.35.-p (Solid surfaces and solid-solid interfaces: structure and energetics) 73.40.-c (Electronic transport in interface structures) 98.38.Am (Physical properties (abundances, electron density, magnetic fields, scintillation, scattering, kinematics, dynamics, turbulence, etc.))