Scholarlink

<p>In this study, we utilized density functional theory (DFT) calculations to investigate the structural, electronic, optical and photocatalytic properties of spinel compounds X<sub>2</sub>CdS<sub>4</sub> (X = Sc, Y) under applied pressure. To determine the exchange-correlation function and optimize the structure, we employed the generalized gradient approximation (GGA) method. The structural and dynamical stability of X<sub>2</sub>CdS<sub>4</sub> (X = Sc, Y) was confirmed through tolerance factor analysis, formation energies, and phonon dispersion spectra. The electronic and optical properties were computed using the Tran and Blaha modified Becke-Johnson (TB-mBJ) approach. We found that the energy bandgap decreased from 1.90&#xa0;eV to 1.55&#xa0;eV for X<sub>2</sub>CdS<sub>4</sub> (X = Sc) and from 2.23&#xa0;eV to 1.89&#xa0;eV for X<sub>2</sub>CdS<sub>4</sub> (X = Y) under pressure. Applied pressure resulted in a higher absorption coefficient and enhanced optical conductivity in the ultraviolet region, suggesting improved performance for applications in high-frequency. Furthermore, the X<sub>2</sub>CdS<sub>4</sub> (X = Sc, Y) compounds exhibit the desired band gaps and demonstrate significant potential for hydrogen reduction and water splitting, positioning them as promising candidates for photocatalytic 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

The Optical and Photocatalytic of X2CdS4 (X = Sc, Y) Spinels Under Pressure Variation

  • 期刊论文

  • 发表日期：

    2025年8月25日

查看全文
  • Zubaida Noor,
  • G. Murtaza,
  • Muhammad Awais Jehangir,
  • Aijaz Rasool Chaudhry

摘要

In this study, we utilized density functional theory (DFT) calculations to investigate the structural, electronic, optical and photocatalytic properties of spinel compounds X2CdS4 (X = Sc, Y) under applied pressure. To determine the exchange-correlation function and optimize the structure, we employed the generalized gradient approximation (GGA) method. The structural and dynamical stability of X2CdS4 (X = Sc, Y) was confirmed through tolerance factor analysis, formation energies, and phonon dispersion spectra. The electronic and optical properties were computed using the Tran and Blaha modified Becke-Johnson (TB-mBJ) approach. We found that the energy bandgap decreased from 1.90 eV to 1.55 eV for X2CdS4 (X = Sc) and from 2.23 eV to 1.89 eV for X2CdS4 (X = Y) under pressure. Applied pressure resulted in a higher absorption coefficient and enhanced optical conductivity in the ultraviolet region, suggesting improved performance for applications in high-frequency. Furthermore, the X2CdS4 (X = Sc, Y) compounds exhibit the desired band gaps and demonstrate significant potential for hydrogen reduction and water splitting, positioning them as promising candidates for photocatalytic applications.