Modified Becke–Johnson potential inspired electronic and optical properties of memory storage materials PbSb₂Te₄ and SnSb₂Te₄

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• 作者：Sonal Talreja ; B. L. Ahuja
• 刊名：Journal of Materials Science
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：52
• 期：1
• 页码：346-352
• 全文大小：2,727 KB
• 刊物类别：Chemistry and Materials Science
• 刊物主题：Chemistry
  Materials Science
  Characterization and Evaluation Materials
  Polymer Sciences
  Continuum Mechanics and Mechanics of Materials
  Crystallography
  Mechanics
  
• 出版者：Springer Netherlands
• ISSN：1573-4803
• 卷排序：52

文摘

Electronic and optical response of two ternary isostructural phase change materials PbSb₂Te₄ and SnSb₂Te₄ are computed using the full potential linearized augmented plane wave scheme. Accuracy of electronic and optical properties was ensured by employing the modified Becke–Johnson (mBJ) exchange potential within the density functional theory. The energy bands and density of states show a band gap of 0.48 and 0.30 eV for PbSb₂Te₄ and SnSb₂Te₄, respectively. First-ever optical features, such as dielectric constants, refractive indices, reflection spectra, extinction coefficients of PbSb₂Te₄ and SnSb₂Te₄, are calculated and analyzed to explore the applicability of both the compounds in memory storage devices.