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<p>The electronic and magnetic properties of diluted magnetic semiconductor (DMS) materials of the general formula NaY<sub>1<i>-x</i></sub>Ce<sub><i>x</i></sub>Se<sub>2</sub> (0.00 ≤ <i>x</i> ≤ 1.00) are studied using density functional theory (DFT) calculations. Alloys with fractional composition of the two rare earth elements (Y and Ce), which have not yet been synthesized, are predicted to exhibit magnetic transition and potential quantum spin liquid properties. As Ce concentration increases, these alloys transition from non-magnetic (NaYSe<sub>2</sub>) to antiferromagnetic (AFM), with NaCeSe<sub>2</sub> forming magnetic layers of Ce<sup>3+</sup> ions in a 2D triangular lattice. This structure suggests the potential for quantum spin liquid behavior. The Néel temperature (<i>T</i><sub>N</sub>) of these compounds increases with Ce concentration, reaching 114&#xa0;K at 100% Ce doping. The direct bandgap of NaCeSe<sub>2</sub> (approximately 0.5 eV (PBE-GGA) and 1.3 eV (HSE06)) calculated for both spin-<i>up</i> and spin-<i>down</i> directions suggests that these alloys are suitable for magneto-optical applications, such as spin-polarized light-emitting diodes and spin transistors. The magnetic moment (~ 1 <i>μ</i><sub><i>B</i></sub>) primarily arises from Ce atoms and exhibits robustness with respect to changes in crystallographic parameters. These findings position NaY<sub>1-<i>x</i></sub>Ce<sub><i>x</i></sub>Se<sub>2</sub> alloys as promising candidates for both quantum spin liquid exploration and magneto-optical devices.</p>

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Electronic and magnetic properties of diluted magnetic semiconducting NaY1-xCexSe2alloys

  • 期刊论文

  • 发表日期：

    2025年4月14日

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  • Lahcene Azzouz,
  • Michel Rérat,
  • Chérif F. Matta

摘要

The electronic and magnetic properties of diluted magnetic semiconductor (DMS) materials of the general formula NaY1-xCexSe2 (0.00 ≤ x ≤ 1.00) are studied using density functional theory (DFT) calculations. Alloys with fractional composition of the two rare earth elements (Y and Ce), which have not yet been synthesized, are predicted to exhibit magnetic transition and potential quantum spin liquid properties. As Ce concentration increases, these alloys transition from non-magnetic (NaYSe2) to antiferromagnetic (AFM), with NaCeSe2 forming magnetic layers of Ce3+ ions in a 2D triangular lattice. This structure suggests the potential for quantum spin liquid behavior. The Néel temperature (TN) of these compounds increases with Ce concentration, reaching 114 K at 100% Ce doping. The direct bandgap of NaCeSe2 (approximately 0.5 eV (PBE-GGA) and 1.3 eV (HSE06)) calculated for both spin-up and spin-down directions suggests that these alloys are suitable for magneto-optical applications, such as spin-polarized light-emitting diodes and spin transistors. The magnetic moment (~ 1 μB) primarily arises from Ce atoms and exhibits robustness with respect to changes in crystallographic parameters. These findings position NaY1-xCexSe2 alloys as promising candidates for both quantum spin liquid exploration and magneto-optical devices.