Transition metal doped puckered arsenene: Magnetic properties and potential as a catalyst

Puckered arsenene is a new two-dimensional group V elemental material which has sparked much research interest owing to its fascinating properties and potential applications in various fields. To further widen its application, we studied arsenene doped with 10 different transition metals (TMs) by using first-principles calculations, focusing on the structural, electronic, and magnetic properties of TM-doped arsenene. Our calculation results show that all the substitutional systems have large binding energy, suggesting the formation of chemical bonds and consequently robust structural stability. The substitution of Ti, V, Cr, Mn, Fe and Ni atoms for As atoms induces a magnetic moment of 1, 2, 3, 4, 3, and 1 μ_B in arsenene, respectively. Moreover, the V-, Mn- and Fe-doped systems exhibit half-metallic properties, while the Ti-, Cr-, and Ni-doped systems exhibit magnetic semiconductor properties. Adsorption of a single oxygen molecule on TM-doped arsenene was also investigated to determine whether O₂ can widen the application of substitutional arsenene systems for spintronic devices. The adsorption of a single oxygen molecule turns the Ti-, V-, Cr-, Mn-, Fe-, Co-, Ni-, and Pt-arsenene systems to magnetic metals which can be used as spin sources and drains in spintronic circuits. Interestingly, all the substitutional systems show good catalytic activity for CO oxidation since they can elongate the OO bond. In particular, after O₂ is adsorbed on the Sc-arsenene system, the O₂ molecule is almost decomposed, which provides much information on the requirements for a suitable CO oxidization catalyst with high activity and low cost. Our results are expected to lead to new opportunities for arsenene in spintronics and catalysts.