Single-layer CrI2 as a magnetic semiconductor: a detailed first-principles study

Simple item page
dc.catalogadorgjm
dc.contributor.authorNúñez Murillo, Francisco Alberto
dc.contributor.authorLópez, L. A.
dc.contributor.authorMejía Burgos, D.
dc.contributor.authorMazo Zuluaga, J.
dc.contributor.authorMejía López, José Félix
dc.date.accessioned2025-12-04T16:23:18Z
dc.date.available2025-12-04T16:23:18Z
dc.date.issued2025
dc.description.abstractThe study of magnetic monolayer (ML) structures has garnered increasing attention due to their potential for unveiling diverse physical phenomena in two-dimensional (2D) systems, as well as their promising applications in spintronics, optoelectronics, and magnonics. In this work, we present a comprehensive density functional theory investigation of the physical properties of monolayer chromium diiodide (CrI2). As a starting point, we revisit the bulk CrI2 system and show that its structural and vibrational properties, including Raman and infrared (IR) spectra, are highly sensitive to the treatment of van der Waals interactions, as modeled by different dispersion correction schemes. We then examine in detail the structural, electronic, magnetic, vibrational, and thermodynamic properties of the CrI2 ML. Our results indicate that the antiferromagnetic (AFM) configuration corresponds to the ground state, with a magnetic moment of 3.8μB per Cr atom. The ML exhibits semiconducting behavior with an indirect band gap of 0.64 eV, and effective masses of −1.25me and 0.24me for the valence band maximum and the conduction band minimum, respectively. Additionally, we evaluate the magnetocrystalline anisotropy energy and identify key energy extrema in the AFM ML. A complete characterization of the vibrational modes at the Γ point is also provided, detailing their Raman and IR activity and atomic displacement patterns across different frequency ranges. The interplay of low-dispersive valence bands, semiconducting behavior, and robust antiferromagnetism suggests that CrI2 MLs are promising candidates for next-generation spintronic and optoelectronic applications, offering both fundamental insights and technological potential.
dc.fechaingreso.objetodigital2025-12-04
dc.format.extent13 páginas
dc.fuente.origenSRIA
dc.identifier.doi10.1039/D5NR01077B
dc.identifier.urihttps://doi.org/10.1039/D5NR01077B
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/107276
dc.information.autorucInstituto de Física; Mejía López, José Félix; 0000-0003-0301-3408; 41
dc.language.isoen
dc.nota.accesocontenido completo
dc.pagina.final25845
dc.pagina.inicio25833
dc.revistaNanoscale
dc.rightsacceso abierto
dc.rights.licenseCC BY-NC 3.0 Attribution-NonCommercial 3.0 Unported
dc.rights.urihttps://creativecommons.org/licenses/by-nc/3.0/
dc.subject.ddc510
dc.subject.ods09 Industry, innovation and infrastructure
dc.subject.odspa09 Industria, innovación e infraestructura
dc.titleSingle-layer CrI2 as a magnetic semiconductor: a detailed first-principles study
dc.typeartículo
dc.volumen17
sipa.codpersvinculados41
Files
Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
d5nr01077b.pdf
Size:
3.04 MB
Format:
Adobe Portable Document Format
Description:
Download
License bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
license.txt
Size:
1.98 KB
Format:
Item-specific license agreed upon to submission
Description:
Download
Collections
Artículos de revistas