2018
DOI: 10.1039/c8nr00513c
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Double transition metal MXenes with wide band gaps and novel magnetic properties

Abstract: Novel wide band gaps and magnetism in ordered titanium-vanadium, titanium-chromium, and titanium-manganese carbide and nitride based MXenes are predicted using density functional theory. Based on the recent synthesis of Ti centred double transition metal MXenes, we study MXenes with a central Ti layer and different surface early 3d metals, and various terminations, TiM2X2T (M = V, Cr, Mn; X = C, N; T = H, F, O, OH). While previously studied MXenes are strongly metallic, we predict surface metal and termination… Show more

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Cited by 100 publications
(70 citation statements)
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“…Among the magnetic MAX phases, only Cr 2 TiAlC 2 has been exfoliated into Cr 2 TiC 2 [36]. Interestingly, all members of Cr 2 TiC 2 T 2 (T= H, F, O, OH) are semiconductors independently of the termination group [81]. It is noteworthy that the majority of magnetic MXenes have anti-ferromagnetic ground states except for some of the Mn-based ones, which are ferromagnetic [81].…”
Section: Magnetic Statesmentioning
confidence: 99%
See 1 more Smart Citation
“…Among the magnetic MAX phases, only Cr 2 TiAlC 2 has been exfoliated into Cr 2 TiC 2 [36]. Interestingly, all members of Cr 2 TiC 2 T 2 (T= H, F, O, OH) are semiconductors independently of the termination group [81]. It is noteworthy that the majority of magnetic MXenes have anti-ferromagnetic ground states except for some of the Mn-based ones, which are ferromagnetic [81].…”
Section: Magnetic Statesmentioning
confidence: 99%
“…Interestingly, all members of Cr 2 TiC 2 T 2 (T= H, F, O, OH) are semiconductors independently of the termination group [81]. It is noteworthy that the majority of magnetic MXenes have anti-ferromagnetic ground states except for some of the Mn-based ones, which are ferromagnetic [81]. Furthermore, the magnetic and electronic states of M 2 X MXenes can be engineered by strain [73].…”
Section: Magnetic Statesmentioning
confidence: 99%
“…The overall electronic properties will be highly dependent on the overall DOS near the Fermi level which contains both M ' and M " partially filled d orbitals due to degeneracy effect. This means doubletransition metal MXene can be intrinsic semiconductors (like the ordered Mo2TiC2 and Cr2TiC2 74,75 ) or semi-metal (like Ti2MnC2Tx 76 ). It is interesting that Ti2MnC2Tx is still found to be ferromagnetic in the ground state regardless of their surface terminations, 76 while surface terminations have been shown to quench magnetism in single MXene like Ti2CTx.…”
Section: Effect Of Metal Speciesmentioning
confidence: 99%
“…Although several semiconducting MXenes have been predicted and some have been synthesized, presently, the electronics community has been focusing on the metallic‐like MXenes, exploring their applications in interconnects, antenna, electromagnetic interference (EMI) shielding, etc. [ 24,99–101 ] On the other hand, MXenes have also exhibited intriguing optoelectronic and plasmonic properties owing to their ultra‐broadband absorption, which almost spans the whole electromagnetic spectrum from UV–visible, near‐infrared (NIR) and THz to radio‐frequency. [ 97,102–106 ] Nonetheless, their electronic and optical applications remain to be less than sufficient, and mostly limited to small‐area devices.…”
Section: Printing Mxenes For Various Applicationsmentioning
confidence: 99%