Exploring the Structural and Electronic Properties of Cadmium-doped Zr3C2 MXenes for Novel Applications in Advanced Materials and Devices: A DFT study Structural and Electronic Properties of Cadmium-doped Zr3C2 MXenes
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Abstract
The structural and electronic properties of Zr3C2 MXenes doped with Cadmium (Cd) investigated in this work employing Density Functional Theory (DFT). The aim is to assess these materials' potential use in modern tools and materials. Cadmium (Cd) inclusion into Zirconium Carbide (Zr3C2) MXenes causes considerable changes in the structural properties of the material, hence improving its electrical properties. Structural optimizations show that the addition of Cd doping increases the lattice parameters, implying atomic structural changes in the material. The chemical and structural stability of the doped MXenes is demonstrated by the cohesive and forming energies. The introduction of Cd doping generates extra electronic states, which results in an increase in the density of states (DOS) near the Fermi level according to analysis of the electronic structure. This improves the electrical conductivity first then. The band structure study shows that Cd doping causes both pure and doped Zr3C2 MXenes to preserve metallic properties together with an increase in electronic states close to the Fermi level. The study of the partial density of states (PDOS) shows that the d-orbitals of Cd and Zr as well as the p-orbitals of C impact the electronic structure very noticeably. The results show that Cd-doped Zr3C2 MXenes have enhanced electronic properties, therefore perfect for use in catalysis, energy storage, and electronics. This work provides a comprehensive understanding of the structural and electrical changes induced by Cd doping, therefore offering useful information for next studies and actual MXene applications in industry.
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Pakistan Journal Emerging Science and Technologies (PJEST) in collaboration with Govt. Islamia Graduate College Civil Lines Lahore, Pakistan is licensed under a Creative Commons Attribution-ShareAlike 4.0 International License.
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