Scholarlink

<p>We have studied <i>ab-initio</i> density functional theory (DFT) calculations of the new Chevrel phases, MgMo<sub>6</sub>S<sub>8-y</sub>Se<sub>y</sub>, which has the potential to be used as unique cathode materials for rechargeable Mg batteries<sub>.</sub> Mechanical, electronic properties and thermophysical parameters including Debye and melting temperature were investigated for the first time. According to our study, the lattice constants increase with the increase of Se content y in MgMo<sub>6</sub>S<sub>8-y</sub>Se<sub>y</sub>. The mechanical stability of MgMo<sub>6</sub>S<sub>8-y</sub>Se<sub>y</sub> compounds has been verified. The dynamic stability of crystal structure of MgMo<sub>6</sub>S<sub>8</sub> was also confirmed by the phonon analysis. The increase of Se content y, increases the stiffness of MgMo<sub>6</sub>S<sub>8-y</sub>Se<sub>y</sub>. Based on the calculated bulk modulus, Young’s modulus and shear modulus of MgMo<sub>6</sub>S<sub>8-y</sub>Se<sub>y</sub> compounds can be regarded as soft materials. According to electronic band structure investigation all the phases of MgMo<sub>6</sub>S<sub>8-y</sub>Se<sub>y</sub> show semiconducting property with indirect bandgap. The density of states (DOS) demonstrates considerable hybridization between S-3<i>p</i> and Mo-4<i>d</i>, Se-4<i>p</i> and Mo-4<i>d</i>, Mg-3<i>s</i> and Mo-4<i>d</i> states resulting in the formation of upper valence band (VB) and bottom conduction band (CB). The estimated redox potential of MgMo<sub>6</sub>S<sub>8-y</sub>Se<sub>y</sub> predicts that the increase of Se content y will make the compounds suitable for the cathode material which can lead to a higher overall cell voltage and, consequently, greater energy density.</p>

错误：搜索内容不能为空，请输入英文关键词
错误：关键词超出字数限制，请精简
高级检索

DFT based investigation of Se doped MgMo6S8-ySey as promising cathode materials for Mg-ion battery application

  • 期刊论文

  • 出版模式：

    开放获取

  • 发表日期：

    2025年8月21日

查看全文
  • Md. Mizanuzzaman,
  • Mohammad Asaduzzaman Chowdhury,
  • Razu Ahmed,
  • Md. Almostasim Mahmud,
  • Md. Arefin Kowser

摘要

We have studied ab-initio density functional theory (DFT) calculations of the new Chevrel phases, MgMo6S8-ySey, which has the potential to be used as unique cathode materials for rechargeable Mg batteries. Mechanical, electronic properties and thermophysical parameters including Debye and melting temperature were investigated for the first time. According to our study, the lattice constants increase with the increase of Se content y in MgMo6S8-ySey. The mechanical stability of MgMo6S8-ySey compounds has been verified. The dynamic stability of crystal structure of MgMo6S8 was also confirmed by the phonon analysis. The increase of Se content y, increases the stiffness of MgMo6S8-ySey. Based on the calculated bulk modulus, Young’s modulus and shear modulus of MgMo6S8-ySey compounds can be regarded as soft materials. According to electronic band structure investigation all the phases of MgMo6S8-ySey show semiconducting property with indirect bandgap. The density of states (DOS) demonstrates considerable hybridization between S-3p and Mo-4d, Se-4p and Mo-4d, Mg-3s and Mo-4d states resulting in the formation of upper valence band (VB) and bottom conduction band (CB). The estimated redox potential of MgMo6S8-ySey predicts that the increase of Se content y will make the compounds suitable for the cathode material which can lead to a higher overall cell voltage and, consequently, greater energy density.