Electronic structures and magnetic properties in transition metal adsorbed gt-C3N4 monolayer
Source abstract
Abstract
Abstract Basing on ab initio calculations, we investigate the electronic structures and magnetic properties of triazine-based graphitic carbon nitride (gt-C3N4) sheets with adsorbed transition metals (TM). TM atoms energetically prefer to be adsorbed on the vacancy site. Adsorptions lead to magnetic moments of 1.0, 2.0, 3.0, 3.0, 2.0, and 3.0 μB for Sc, Ti, V, Mn, Fe, and Co, respectively, which originate from the cooperation between ligand field theory and Hund’s rule. Adsorptions result in different types of magnetic behavior that vary with TM. The system remains semiconducting but with reduced band-gap upon the adsorption of Cr or Ni atom. The adsorption of V and Co atoms can transform semiconducting gt-C3N4 into magnetic metallicity and half metallicity, respectively, with an estimated Curie temperature (TC) above room temperature. Sc, Ti, Fe, and Mn adsorption induce anti-ferromagnetism in the host gt-C3N4. These findings indicate adsorptions of TM lead to various magnetic characters that has potential application in future spintronics.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · Advanced Photocatalysis Techniques
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