Journal article
Magnetic semiconductors from functionalized Cr 2 C MXenes
Physical review. B, Vol.112(21), 214445
12/2025
DOI: 10.1103/9k4g-kjgf
Abstract
We report an ab initio investigation of functionalized and 3d-electron-doped Cr 2 C MXenes. Upon functionalization, the Cr 2 C becomes chemically, dynamically, and mechanically stable, and it exhibits magnetic semiconducting behavior. Cr 2 CF 2 stands out as a wide band gap semiconductor, possessing superexchange interaction mediated by F atoms within the layer; however, the applied strain transforms it from an indirect to a direct band gap semiconductor. Strong spin-phonon coupling found in Cr 2 CH 2 is supported by the distorted Cr spin density due to the hydrogen environment. Two magnon branches, associated with two sublattice spins, are found in the ferromagnetic Cr 2 CO2 and antiferromagnetic Cr 2 CF 2 . Depending on the types of 3d-electron dopants and functionalization, Cr 2 C MXenes (except for Cr 2 CO2 ) change from an indirect band gap magnetic semiconductor to different states of electronic and magnetic matter, including an exotic direct band gap magnetic bipolar semiconductor. In addition, we reveal a band inversion between the two highest valence bands in the Fe-doped Cr 2 CCl2.
Details
- Title: Subtitle
- Magnetic semiconductors from functionalized Cr 2 C MXenes
- Creators
- Yogendra Limbu - University of IowaHari Paudyal - University of IowaEudes Gomes da Silva - University of IowaDenis R. Candido - University of IowaMichael E. Flatté - University of IowaDurga Paudyal - University of Iowa
- Resource Type
- Journal article
- Publication Details
- Physical review. B, Vol.112(21), 214445
- DOI
- 10.1103/9k4g-kjgf
- ISSN
- 2469-9950
- eISSN
- 2469-9969
- Publisher
- APS
- Grant note
- Department of Energy: DE-SC0016379 U.S. Department of Energy: DE-AC02-76SF00515, DE-SC0023393
The basic ab initio work is supported by the Department of Energy under Grant No. DE-SC0016379. The work on magnetic interactions and spin phonon coupling is supported as part of the Center for Energy Efficient Magnonics, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, under Award No. DE-AC02-76SF00515. The magnon dispersion is supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, under Award No. DE-SC0023393. We acknowledge use of the computational facilities on the Frontera supercomputer at the Texas Advanced Computing Center via the pathway allocation DMR23051 and the Argon high-performance computing system at the University of Iowa.
- Language
- English
- Date published
- 12/2025
- Academic Unit
- Electrical and Computer Engineering; Physics and Astronomy
- Record Identifier
- 9985116069102771
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