Sudil Sandeepa Dewamuni, Buddi Oshada Vithanage, Deniz Cakir, Edirisuriya Siriwardane
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引用次数: 0
Abstract
MXenes are part of the rapidly expanding family of two-dimensional materials known for their electronic and magnetic properties, which hold significant promise for advancements in electronics and spintronics technologies. In this study, we identified a stable MnCrNO2 MXene characterized by a band gap of 0.72 eV, a magnetic moment of 6μB, and a magnetic anisotropy energy of 78.6 μeV per transition metal atom. These properties were computed using density functional theory with an on-site Coulomb potential. Manipulating the band gap and magnetic properties offers considerable advantages for tailoring MXenes to specific applications. Our investigation extended to exploring the property behaviors under biaxial strain, as well as the adsorption of Group-I and Group-II ions onto the newly discovered MXene. Our findings underscore a highly linear relationship between strain and band gap, supported by an impressive R2 score of 0.997 for the best-fit straight line. Moreover, we demonstrated the linear tunability of the material’s magnetic anisotropy energy under biaxial strain, achieving an R2 score of 0.982. Adsorption of 2.2% of Group-I and Group-II ions onto MnCrNO2 MXene reveals the potential for a semiconductor-to-half-metal phase transition with K, Rb, Be, Mg, and Ca ions. These results illuminate pathways for leveraging MXenes in the development of next-generation electronic and spintronic devices.
期刊介绍:
Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions.
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