TY - JOUR
T1 - Spin-induced metal–insulator transition and magnetic hysteresis in metal-based polyphthalocyanines
AU - Jagga, Deepali
AU - Korepanov, Vitaly I.
AU - Sedlovets, Daria M.
AU - Useinov, Artur
N1 - Publisher Copyright:
© 2023
PY - 2023
Y1 - 2023
N2 - Two-dimensional polyphthalocyanines (PPCs) are low-dimensional materials, having potential applications in next-generation electronic devices. In this work, we investigate atomic sheets of PPCs with and without embedded transition metal (TM) atoms (TM = Fe, Co, Ni, Cu), utilizing first-principle calculations, which based on the spin-polarized density functional theory. These PPC's systems are analysed via simulated band structure, electronic density of states (DOS), and projected density of states (PDOS), using quantum atomic toolkit (QuantumATK) software. The results presented in this paper reveal that PPCs with embedded TM atoms can alter their resistivity and magnetization. Fe-PPC supercell with magnetic moments (spins) on Fe aligned in parallel ordering (PO) shows the conductive metallic state, while the one, having antiparallel ordering (APO), exhibits an insulating state. Magnetic field-induced hysteresis anomalies are found for Fe- and Ni-PPCs, performing the measurements with a super quantum interference device (SQUID) magnetometer. In addition, according to simulations and measurements, Cu-PPC is found to be the most conductive material among other types of TM-PPCs.
AB - Two-dimensional polyphthalocyanines (PPCs) are low-dimensional materials, having potential applications in next-generation electronic devices. In this work, we investigate atomic sheets of PPCs with and without embedded transition metal (TM) atoms (TM = Fe, Co, Ni, Cu), utilizing first-principle calculations, which based on the spin-polarized density functional theory. These PPC's systems are analysed via simulated band structure, electronic density of states (DOS), and projected density of states (PDOS), using quantum atomic toolkit (QuantumATK) software. The results presented in this paper reveal that PPCs with embedded TM atoms can alter their resistivity and magnetization. Fe-PPC supercell with magnetic moments (spins) on Fe aligned in parallel ordering (PO) shows the conductive metallic state, while the one, having antiparallel ordering (APO), exhibits an insulating state. Magnetic field-induced hysteresis anomalies are found for Fe- and Ni-PPCs, performing the measurements with a super quantum interference device (SQUID) magnetometer. In addition, according to simulations and measurements, Cu-PPC is found to be the most conductive material among other types of TM-PPCs.
KW - Magnetism in 2D materials
KW - Metal–insulator transition
KW - Polyphthalocyanines
UR - http://www.scopus.com/inward/record.url?scp=85150850512&partnerID=8YFLogxK
U2 - 10.1016/j.matpr.2023.03.131
DO - 10.1016/j.matpr.2023.03.131
M3 - Article
AN - SCOPUS:85150850512
SN - 2214-7853
JO - Materials Today: Proceedings
JF - Materials Today: Proceedings
ER -