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<p>This study provides a detailed analysis of the electronic and optical characteristics of 2D TiC-based MXenes using complex density functional theory (DFT) computational techniques. The study examines the impact of surface functionalization on the performance of significant transition metal MXenes, specifically Ti<sub>3</sub>C<sub>2</sub>, V<sub>2</sub>C, and Nb<sub>2</sub>C, in energy storage applications. The results show that these materials retain metallic properties crucial for optimal electrical conductivity. Ti<sub>3</sub>C<sub>2</sub>, V<sub>2</sub>C, and Nb<sub>2</sub>C reveal significant optical activity, as evidenced by their unique refractive indices and absorption coefficients, with plasma edge values observed at 0.1&#xa0;eV, 0.5&#xa0;eV, and 0.3&#xa0;eV, respectively. Ti<sub>3</sub>C<sub>2</sub> functions with an indirect bandgap, which makes it especially well-suited for infrared photodetection and thermal imaging, according to the investigation of band structures. V<sub>2</sub>C and Nb<sub>2</sub>C indicate potential for supercapacitor applications, attributed to their rapid charge transfer capabilities facilitated by d-orbitals above the Fermi level. Our analysis emphasizes the materials’ applicability for solar cell technology by highlighting the critical roles of the anisotropy of the dielectric constant and the overlap between the transmittance and absorption bands. These results highlight the innovative potential of TiC-based MXenes in optoelectronic devices and next-generation energy storage solutions, opening the door for future uses in various technological fields, such as sensors, semiconductor manufacturing, and renewable energy harvesting.</p> Graphical Abstract <p></p>

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A First-Principles Study of the Structural, Electronic, and Optical Properties of Ti3C2, V2C, and Nb2C MXenes

  • 期刊论文

  • 发表日期：

    2025年10月23日

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  • Abdul Waheed Kaka Khell,
  • Zulfiqar Ali Shah,
  • Ather Hassan,
  • Syed Zafar Ilyas,
  • Sayed Ali Khan

摘要

This study provides a detailed analysis of the electronic and optical characteristics of 2D TiC-based MXenes using complex density functional theory (DFT) computational techniques. The study examines the impact of surface functionalization on the performance of significant transition metal MXenes, specifically Ti3C2, V2C, and Nb2C, in energy storage applications. The results show that these materials retain metallic properties crucial for optimal electrical conductivity. Ti3C2, V2C, and Nb2C reveal significant optical activity, as evidenced by their unique refractive indices and absorption coefficients, with plasma edge values observed at 0.1 eV, 0.5 eV, and 0.3 eV, respectively. Ti3C2 functions with an indirect bandgap, which makes it especially well-suited for infrared photodetection and thermal imaging, according to the investigation of band structures. V2C and Nb2C indicate potential for supercapacitor applications, attributed to their rapid charge transfer capabilities facilitated by d-orbitals above the Fermi level. Our analysis emphasizes the materials’ applicability for solar cell technology by highlighting the critical roles of the anisotropy of the dielectric constant and the overlap between the transmittance and absorption bands. These results highlight the innovative potential of TiC-based MXenes in optoelectronic devices and next-generation energy storage solutions, opening the door for future uses in various technological fields, such as sensors, semiconductor manufacturing, and renewable energy harvesting.

Graphical Abstract