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<p>Materials capable of efficient energy storage capability hold substantial promise across multiple scientific disciplines. Among emerging candidates, Two-dimensional MXenes, particularly X<sub>3</sub>C<sub>2</sub> (X = Ti, Hf) systems, hold strong potential for next-generation optoelectronic and UV photodetector applications. This comprehensive first-principles study investigates the physical properties of Ti<sub>3</sub>C<sub>2</sub> and Hf<sub>3</sub>C<sub>2</sub> MXenes to assess their suitability for optoelectronic devices. Electronic structure analysis reveals their metallic nature, with dominant transition-metal <i>d</i>-orbital contributions near the Fermi level. Mechanical assessments indicate greater robustness in Hf<sub>3</sub>C<sub>2</sub>, while Pugh’s ratios (0.12 for Ti<sub>3</sub>C<sub>2</sub> and 1.65 for Hf<sub>3</sub>C<sub>2</sub>) and bond stiffness values above 0.5 confirm a brittle, ceramic-like character. Optical calculations show intense absorption in the visible and near-UV ranges, underscoring their suitability for UV photodetection. Furthermore, phonon dispersion and ab initio molecular dynamics results confirm their dynamic and thermodynamic stability. These findings provide new insights into the structure-property relationships of Ti<sub>3</sub>C<sub>2</sub> and Hf<sub>3</sub>C<sub>2</sub> MXenes and establish them as promising materials for stable, high-performance UV optoelectronic devices. The detailed property characterization presented herein provides a valuable foundation for guiding future experimental studies and theoretical investigations aimed at optimizing MXene-based materials for advanced energy technologies.</p>

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Comprehensive Computational Analysis for Exploring Physical Properties of Mechanically Robust 2D MXenes X3C2 (X= Ti, Hf): Efficient Materials for Optoelectronic Applications

  • 期刊论文

  • 发表日期：

    2026年1月29日

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  • Mushahid Hussain Shah,
  • R. M. Arif Khalil,
  • Muhammad Iqbal Hussain,
  • Ghulam Meeladi,
  • Fayyaz Hussain,
  • Jamal Abdul Nasir

摘要

Materials capable of efficient energy storage capability hold substantial promise across multiple scientific disciplines. Among emerging candidates, Two-dimensional MXenes, particularly X3C2 (X = Ti, Hf) systems, hold strong potential for next-generation optoelectronic and UV photodetector applications. This comprehensive first-principles study investigates the physical properties of Ti3C2 and Hf3C2 MXenes to assess their suitability for optoelectronic devices. Electronic structure analysis reveals their metallic nature, with dominant transition-metal d-orbital contributions near the Fermi level. Mechanical assessments indicate greater robustness in Hf3C2, while Pugh’s ratios (0.12 for Ti3C2 and 1.65 for Hf3C2) and bond stiffness values above 0.5 confirm a brittle, ceramic-like character. Optical calculations show intense absorption in the visible and near-UV ranges, underscoring their suitability for UV photodetection. Furthermore, phonon dispersion and ab initio molecular dynamics results confirm their dynamic and thermodynamic stability. These findings provide new insights into the structure-property relationships of Ti3C2 and Hf3C2 MXenes and establish them as promising materials for stable, high-performance UV optoelectronic devices. The detailed property characterization presented herein provides a valuable foundation for guiding future experimental studies and theoretical investigations aimed at optimizing MXene-based materials for advanced energy technologies.