Exploring a novel class of Janus MXenes by first principles calculations: structural, electronic and magnetic properties of Sc2CXT, X = O, F, OH; T = C, S, N
Identificadores
URI: https://hdl.handle.net/10481/79465Metadatos
Mostrar el registro completo del ítemEditorial
Royal Society of Chemistry
Fecha
2022-12-21Referencia bibliográfica
Published version: Phys. Chem. Chem. Phys., 2023,25, 1881-1888. DOI: [https://doi.org/10.1039/D2CP04713F]
Patrocinador
Junta de Andalucia P18-FR-4834; AEI PID2021-125604NB-I00Resumen
The already intriguing electronic and optical properties of the MXene Sc2C family can be further
tuned through a wide range of possible functionalizations. Here, by means of Density Functional
Theory, we show that the 36 possible elements of the Janus MXT (M:Sc2C, X:O, F, OH, T:C, N, S)
family, built by considering the four possible structural models (i) FCC, (ii) HCP , (iii) FCC + HCP,
and (iv) HCP + FCC, are all potentially stable. The analysis of their mechanical properties shows
the excellent mechanical flexibility of functionalized MXenes (f-MXenes) under large strain, making
them more suitable for applications where stress could be an issue. Interestingly, while Sc2C presents
a metallic character, Sc2COS, Sc2CFN and Sc2COHN are found to be semiconductors with bandgaps
of 2.5 eV (indirect), 1.67 eV (indirect) and 1.1 eV (direct), respectively, which presents promising
applications for nano- and optoelectronics. Moreover, Sc2CFC presents a ferromagnetic ground state
with the 2x2x1 supercell magnetic moment of 3.99 mB, while the ground state of Sc2COHC might be
antiferromagnetic with a magnetic moment of 3.98 mB, depending on the environment. Remarkably,
the band structures of Sc2CFC and Sc2COHC present a half-metallic character with an HSE06
fundamental band gap of 0.60 eV and 0.48 eV, respectively. Our results confirm the extraordinary
potential of the Janus MXT (M:Sc2C, X:O, F, OH, T:C, N, S) family for novel applications in 2D
nano-,opto- and spintronics.