Tunable Magnetism and Transport Properties in Nitride MXenes

Abstract

Two-dimensional materials with intrinsic and robust ferromagnetism and half-metallicity are of great interest to explore the exciting physics and applications of nanoscale spintronic devices, but no such materials have been experimentally realized. In this study, we predict several MNT nitride MXene structures that display these characteristics based on a comprehensive study using a crystal field theory model and first-principles simulations. We demonstrate intrinsic ferromagnetism in MnNT with different surface terminations (T = O, OH, and F), as well as in TiNO and CrNO. High magnetic moments (up to 9 μ per unit cell), high Curie temperatures (1877 to 566 K), robust ferromagnetism, and intrinsic half-metallic transport behavior of these MXenes suggest that they are promising candidates for spintronic applications, which should stimulate interest in their synthesis.

Recent advances in MXenes: From fundamentals to applications

“…The magnetic moments at the transition metals in the magnetic MXenes can mostly be determined from the nominal oxidation states of the transition metals, C 4− , N 3− , F − , OH − , and O 2− , and also by examining the coordination number of the transition metals and the number of d electrons [76,77]. Similar to dichalcogenides, the nonbonding d orbitals in MXenes are formed near the Fermi level located between the bonding and antibonding states.…”

“…Therefore, three electrons remain on each Cr atom that, according to Hund's rule, fill the t 2g orbitals with the maximum spin, generating a magnetic moment of 3µ B . Depending on how strongly the majority and minority spin bands split, the magnetic MXenes become metallic, semiconducting, or a half-metal [73,74,75,76,77,78,80]. For example, Cr 2 CF 2 is a semiconducting MXene [76].…”

Long range intrinsic ferromagnetism in two dimensional materials and dissipationless future technologies

“…S and Se) [46][47][48] . Ferromagnetism is predicted in T phase TMDs, where each transition metal adopts an octahedrally coordinated structure with respect to the six chalcogenide atoms around it and each chalcogenide atom is bonded to three nearby transition metal atoms 46 ; and A n+1 X n with A= Cr, X= (C, N) ; are ferromagnetic in nature [55][56][57][58][59] . Here, the superexchange mechanism contributes to the magnetism.…”

Scalable Synthesis of Ultrathin Mn3N2 Exhibiting Room‐Temperature Antiferromagnetism

“…[13,14] Among TMNs, manganese nitride (Mn 3 N 2 ) is a high-temperature antiferromagnetic material with a Néel temperature around 925 K. [15] Importantly, its intrinsic magnetism could be used for both fundamental studies of [13,14] Among TMNs, manganese nitride (Mn 3 N 2 ) is a high-temperature antiferromagnetic material with a Néel temperature around 925 K. [15] Importantly, its intrinsic magnetism could be used for both fundamental studies of…”

“…Transition metal nitrides (TMNs) are promising candidates, because various nitride MXenes have been predicted to have magnetic properties. [13,14] Among TMNs, manganese nitride (Mn 3 N 2 ) is a high-temperature antiferromagnetic material with a Néel temperature around 925 K. [15] Importantly, its intrinsic magnetism could be used for both fundamental studies of…”