Gap switching in metal-organic coordination chains

• Published in: Journal of magnetism and magnetic materials 2022-10, Vol.560 (23), p.169561, Article 169561
• Main Authors: Denawi, Hassan, Abel, Mathieu, Boukortt, Abdelkader, Siri, Olivier, Hayn, Roland
• Format: Article
• Language: English
• Subjects: Band gaps; Chemical Sciences; Density functional theory (DFT) calculations; Material chemistry; Nano electronics and spintronics applications; New magnetic Metal-organic coordination Chains; Physical properties
• ISSN: 0304-8853; 1873-4766
• DOI: 10.1016/j.jmmm.2022.169561

•New magnetic Metal-organic quinoidal polymer Chains are proposed on the basis density functional theory (DFT) calculations.•One-dimensional Metal–Organic Metallic Antiferromagnetic.•Spin-polarized calculations predict the FM semiconducting polymers with a very small energy gap of only 90 meV can be converted to an AFM semiconductor with a large gap of more than 1 eV when oxidized by chlorine.•Band gaps and physical properties of Metal-organic quinoidal polymer suggests their potential candidates for specific applications in Nano electronics and spintronics. We predict two switchable one-dimensional (1D) spin-polarized semiconductors based on metal-organic coordination chains constructed out of Fe, V, and zwitterionic quinone (ZQ) molecules using first-principle density functional theoretical analysis. The Fe-ZQ coordination chain can be converted from a semiconductor to a half-metal when oxidized by chlorine (Cl). Upon chlorination, the magnetic moment of the Fe-ZQ is increased from 4 μB to 5 μB, per iron atom. In addition, the bimetallic (Fe-ZQ-V-ZQ) ferromagnetic semiconducting coordination chain with a very small energy gap of only 90 meV can be converted to an antiferromagnetic semiconductor with a large gap of more than 1 eV when oxidized by chlorine. Its magnetic moment is found to be 8 μB per heterobimetallic unit (Fe and V) after chlorination, and 7 μB without chlorine. These unique properties, namely a switchable or reversible electronic and magnetic characteristics with a transition between different semiconducting states, make these coordination chains to be highly promising candidates for specific applications as multi-functional switch in nanoelectronics and spintronics.