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<p>This work presents a first-principles investigation of antifluorite Li₂Se and Na₂Se combining density functional theory and Boltzmann transport analysis to clarify structure–transport–electrochemical relationships. Structural optimization confirms their thermodynamic stability and good agreement with experimental data. Electronic calculations reveal direct semiconducting gaps with Li₂Se exhibiting a wider band gap (2.99&#xa0;eV) than Na₂Se (2.01&#xa0;eV), leading to distinct carrier transport behavior. Li₂Se shows higher Seebeck coefficients but lower intrinsic conductivity, whereas Na₂Se exhibits systematically higher electrical conductivity, electronic thermal conductivity, and power factor. Electrochemical analysis indicates that Li₂Se delivers higher theoretical capacity (577 mAh·g⁻¹), energy density (1126 Wh·kg⁻¹), and equilibrium voltage (1.95&#xa0;V), while Na₂Se provides lower voltage (1.64&#xa0;V) but superior intrinsic transport efficiency. These results reveal a fundamental trade-off between energy-storage capability and transport performance, positioning Li₂Se as a high-energy lithium–selenium cathode and Na₂Se as a transport-efficient candidate for large-scale sodium–selenium battery systems.</p>

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First-principles study of X2Se(X=Li and Na) for structural, electronic, and transport properties in battery applications

  • 期刊论文

  • 发表日期：

    2026年4月18日

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  • O. Mennaoui,
  • R. Masrour

摘要

This work presents a first-principles investigation of antifluorite Li₂Se and Na₂Se combining density functional theory and Boltzmann transport analysis to clarify structure–transport–electrochemical relationships. Structural optimization confirms their thermodynamic stability and good agreement with experimental data. Electronic calculations reveal direct semiconducting gaps with Li₂Se exhibiting a wider band gap (2.99 eV) than Na₂Se (2.01 eV), leading to distinct carrier transport behavior. Li₂Se shows higher Seebeck coefficients but lower intrinsic conductivity, whereas Na₂Se exhibits systematically higher electrical conductivity, electronic thermal conductivity, and power factor. Electrochemical analysis indicates that Li₂Se delivers higher theoretical capacity (577 mAh·g⁻¹), energy density (1126 Wh·kg⁻¹), and equilibrium voltage (1.95 V), while Na₂Se provides lower voltage (1.64 V) but superior intrinsic transport efficiency. These results reveal a fundamental trade-off between energy-storage capability and transport performance, positioning Li₂Se as a high-energy lithium–selenium cathode and Na₂Se as a transport-efficient candidate for large-scale sodium–selenium battery systems.