Functionalized Cr$_2$C MXenes: Novel Magnetic Semiconductors
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arXiv
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| Main Authors: | , , , , , |
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| Format: | Preprint |
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2025
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| _version_ | 1866915206288900096 |
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| author | Limbu, Yogendra Paudyal, Hari da Silva, Eudes Gomes Candido, Denis R. Flatté, Michael E. Paudyal, Durga |
| author_facet | Limbu, Yogendra Paudyal, Hari da Silva, Eudes Gomes Candido, Denis R. Flatté, Michael E. Paudyal, Durga |
| contents | We report an \textit{ab initio} investigation of functionalized and 3$d$-electrons 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 super exchange 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 hydrogen environment. Two magnon branches, associated with two sub-lattice spins, are found in the ferromagnetic Cr$_2$CO$_2$ and antiferromagnetic Cr$_2$CF$_2$. Depending on the types of 3$d$-electron dopants and functionalization, Cr$_2$C MXenes (except for Cr$_2$CO$_2$) change from the indirect band gap magnetic semiconductor to different states of electronic and magnetic matter including 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$_2$CCl$_2$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2503_15695 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Functionalized Cr$_2$C MXenes: Novel Magnetic Semiconductors Limbu, Yogendra Paudyal, Hari da Silva, Eudes Gomes Candido, Denis R. Flatté, Michael E. Paudyal, Durga Materials Science We report an \textit{ab initio} investigation of functionalized and 3$d$-electrons 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 super exchange 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 hydrogen environment. Two magnon branches, associated with two sub-lattice spins, are found in the ferromagnetic Cr$_2$CO$_2$ and antiferromagnetic Cr$_2$CF$_2$. Depending on the types of 3$d$-electron dopants and functionalization, Cr$_2$C MXenes (except for Cr$_2$CO$_2$) change from the indirect band gap magnetic semiconductor to different states of electronic and magnetic matter including 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$_2$CCl$_2$. |
| title | Functionalized Cr$_2$C MXenes: Novel Magnetic Semiconductors |
| topic | Materials Science |
| url | https://arxiv.org/abs/2503.15695 |