<p>The LAX phases form an emerging class of orthorhombic and monoclinic compounds that share structural features with MAX phases, particularly their layered arrangement and the presence of A and X elements. In contrast to MAX phases, LAX structures incorporate late transition metals instead of early ones. In this work, we present a detailed first-principles study of the effect of temperature on quantum capacitance, electrical resistivity, and overall electronic behavior of the (Mn<InlineEquation ID="IEq7"><EquationSource Format="TEX">\(_{2/3}\)</EquationSource></InlineEquation>Ru<InlineEquation ID="IEq8"><EquationSource Format="TEX">\(_{1/3}\)</EquationSource></InlineEquation>)<InlineEquation ID="IEq9"><EquationSource Format="TEX">\(_2\)</EquationSource></InlineEquation>AX (L = (Mn<InlineEquation ID="IEq10"><EquationSource Format="TEX">\(_{2/3}\)</EquationSource></InlineEquation>Ru<InlineEquation ID="IEq11"><EquationSource Format="TEX">\(_{1/3}\)</EquationSource></InlineEquation>)<InlineEquation ID="IEq12"><EquationSource Format="TEX">\(_2\)</EquationSource></InlineEquation>; A = Al, Ga, Ge, In; X = C) family. We find that structural modification has a significant influence on both quantum capacitance and resistivity across the series. The results also indicate that these phases exhibit favorable electrical conductivity. Among them, (Mn<InlineEquation ID="IEq13"><EquationSource Format="TEX">\(_{2/3}\)</EquationSource></InlineEquation>Ru<InlineEquation ID="IEq14"><EquationSource Format="TEX">\(_{1/3}\)</EquationSource></InlineEquation>)<InlineEquation ID="IEq15"><EquationSource Format="TEX">\(_2\)</EquationSource></InlineEquation>AlC shows particularly high conductivity. Moreover, variations at the A sites strongly influence the resistivity, underscoring the importance of atomic composition in controlling charge-transport behavior. Among the examined systems, the (Mn<InlineEquation ID="IEq16"><EquationSource Format="TEX">\(_{2/3}\)</EquationSource></InlineEquation>Ru<InlineEquation ID="IEq17"><EquationSource Format="TEX">\(_{1/3}\)</EquationSource></InlineEquation>)<InlineEquation ID="IEq18"><EquationSource Format="TEX">\(_2\)</EquationSource></InlineEquation>AlC compound presents the highest residual resistivity ratio value, suggesting that increased disorder at the A layer enhances electron scattering and consequently elevates the resistivity. The LAX-phase compositions with A = Al, Ga, Ge, and In consistently function as effective negative electrodes, underscoring their suitability as a high-performance anode material and presenting a practical approach to adjusting their electrochemical response for targeted supercapacitor applications. Meanwhile, the quantum capacitance values for (Mn<InlineEquation ID="IEq19"><EquationSource Format="TEX">\(_{2/3}\)</EquationSource></InlineEquation>Ru<InlineEquation ID="IEq20"><EquationSource Format="TEX">\(_{1/3}\)</EquationSource></InlineEquation>)<InlineEquation ID="IEq21"><EquationSource Format="TEX">\(_2\)</EquationSource></InlineEquation>GaC and (Mn<InlineEquation ID="IEq22"><EquationSource Format="TEX">\(_{2/3}\)</EquationSource></InlineEquation>Ru<InlineEquation ID="IEq23"><EquationSource Format="TEX">\(_{1/3}\)</EquationSource></InlineEquation>)<InlineEquation ID="IEq24"><EquationSource Format="TEX">\(_2\)</EquationSource></InlineEquation>InC generally decrease as temperature increases. Collectively, these characteristics suggest that (Mn<InlineEquation ID="IEq25"><EquationSource Format="TEX">\(_{2/3}\)</EquationSource></InlineEquation>Ru<InlineEquation ID="IEq26"><EquationSource Format="TEX">\(_{1/3}\)</EquationSource></InlineEquation>)<InlineEquation ID="IEq27"><EquationSource Format="TEX">\(_2\)</EquationSource></InlineEquation>AC compounds (A = Al, Ga, Ge, In) are strong candidates for applications such as protective coatings in electronic devices, current collectors or electrodes in high-temperature electrochemical systems and sensors, heat spreaders or integrated thermal-electrical management components, and functional materials for energy-storage technologies.</p>

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Effect of temperature on electrical resistivity and charge storage behavior of novel (Mn\(_{2/3}\)Ru\(_{1/3}\))\(_2\)AC LAX phases for next-generation supercapacitor anodes: a first-principles study

  • Saeedeh Mohammadi,
  • Aliasghar Shokri,
  • Mohammad Javad Mahmoodi

摘要

The LAX phases form an emerging class of orthorhombic and monoclinic compounds that share structural features with MAX phases, particularly their layered arrangement and the presence of A and X elements. In contrast to MAX phases, LAX structures incorporate late transition metals instead of early ones. In this work, we present a detailed first-principles study of the effect of temperature on quantum capacitance, electrical resistivity, and overall electronic behavior of the (Mn\(_{2/3}\)Ru\(_{1/3}\))\(_2\)AX (L = (Mn\(_{2/3}\)Ru\(_{1/3}\))\(_2\); A = Al, Ga, Ge, In; X = C) family. We find that structural modification has a significant influence on both quantum capacitance and resistivity across the series. The results also indicate that these phases exhibit favorable electrical conductivity. Among them, (Mn\(_{2/3}\)Ru\(_{1/3}\))\(_2\)AlC shows particularly high conductivity. Moreover, variations at the A sites strongly influence the resistivity, underscoring the importance of atomic composition in controlling charge-transport behavior. Among the examined systems, the (Mn\(_{2/3}\)Ru\(_{1/3}\))\(_2\)AlC compound presents the highest residual resistivity ratio value, suggesting that increased disorder at the A layer enhances electron scattering and consequently elevates the resistivity. The LAX-phase compositions with A = Al, Ga, Ge, and In consistently function as effective negative electrodes, underscoring their suitability as a high-performance anode material and presenting a practical approach to adjusting their electrochemical response for targeted supercapacitor applications. Meanwhile, the quantum capacitance values for (Mn\(_{2/3}\)Ru\(_{1/3}\))\(_2\)GaC and (Mn\(_{2/3}\)Ru\(_{1/3}\))\(_2\)InC generally decrease as temperature increases. Collectively, these characteristics suggest that (Mn\(_{2/3}\)Ru\(_{1/3}\))\(_2\)AC compounds (A = Al, Ga, Ge, In) are strong candidates for applications such as protective coatings in electronic devices, current collectors or electrodes in high-temperature electrochemical systems and sensors, heat spreaders or integrated thermal-electrical management components, and functional materials for energy-storage technologies.