Scholarlink

<p>The structural, electronic, optical, and transport properties of Cu<sub>2</sub>MgSnS<sub>4−x</sub>Se<sub>x</sub> (x = 0–4) quaternary chalcogenides were systematically investigated using first-principles density functional theory. Calculations were performed within the full-potential linearized augmented plan wave framework as implemented in WIEN2k. Structural optimization was carried out using the GGA-PBE functional, while electronic properties were evaluated using the Tran–Blaha modified Becke–Johnson potential combined with a Hubbard U correction applied to Cu-3d states. The calculations demonstrate a systematic lattice expansion and a continuous narrowing of the band gap from 1.477&#xa0;eV for x = 0 to 0.991&#xa0;eV for x = 4 as the Se concentration increases. Optical calculations indicate strong absorption in the visible spectral region, while transport properties computed using BoltzTraP2 demonstrate favourable Seebeck coefficients. These findings suggest that Cu<sub>2</sub>MgSnS<sub>4−x</sub>Se<sub>x</sub> compounds possess tunable electronic and transport characteristics suitable for electronic and energy-related device applications.</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

Band-gap engineering and optical enhancement in Cu2MgSnS4 based quaternary chalcogenides

  • 期刊论文

  • 发表日期：

    2026年5月19日

查看全文
  • R. Aram Senthil Srinivasan,
  • R. Meenakshi,
  • R. Rajeswara Palanichamy,
  • K. Iyakutti,
  • Y. Kawazoe

摘要

The structural, electronic, optical, and transport properties of Cu2MgSnS4−xSex (x = 0–4) quaternary chalcogenides were systematically investigated using first-principles density functional theory. Calculations were performed within the full-potential linearized augmented plan wave framework as implemented in WIEN2k. Structural optimization was carried out using the GGA-PBE functional, while electronic properties were evaluated using the Tran–Blaha modified Becke–Johnson potential combined with a Hubbard U correction applied to Cu-3d states. The calculations demonstrate a systematic lattice expansion and a continuous narrowing of the band gap from 1.477 eV for x = 0 to 0.991 eV for x = 4 as the Se concentration increases. Optical calculations indicate strong absorption in the visible spectral region, while transport properties computed using BoltzTraP2 demonstrate favourable Seebeck coefficients. These findings suggest that Cu2MgSnS4−xSex compounds possess tunable electronic and transport characteristics suitable for electronic and energy-related device applications.