Spin-Induced Switching of Electronic State Populations in Transition Metal Polyphthalocyanines

Deepali Jagga, Vitaly I. Korepanov, Daria M. Sedlovets, Artur Useinov*

*此作品的通信作者

研究成果: Article同行評審

2 引文 斯高帕斯(Scopus)

摘要

Polyphthalocyanines (PPCs) are a new and promising class of two dimensional materials offering versatile avenues for next generation electronic devices. For organic spintronic devices, PPCs can be engineered to tailor the electric and magnetic properties. In this work, we investigate PPC’s monolayers with embedded transition metal atoms (TM = Fe, Ni, Cu), utilizing first principle calculations based on spin-polarized generalized gradient approximation (SGGA). PPC sheets with central TM atoms are simulated for the dispersion curves, electronic density of states (DOS), and projected density of states (PDOS) using quantum atomistic toolkit (Quantum ATK) software. According to simulations, the FePPC supercell with four magnetic moments of Fe, aligned in a parallel ferromagnetic (FM) configuration, show the conductive FM state, while in the case of the anti-parallel antiferromagnetic (AFM) order of the magnetic moments, the material exhibits semiconducting non-magnetic behavior. FM-ordered NiPPC displays a metallic state, which is partly suppressed for AFM-ordered NiPPC. In contrast, non-magnetic CuPPC is found to be the best conductor due to its larger PDOS at the Fermi level among all considered systems.

原文English
文章編號8098
期刊Materials
15
發行號22
DOIs
出版狀態Published - 11月 2022

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