Research on the Mechanical and Photoelectric Properties Regulation of the New-Type Ceramic Material Ta2AlC

Ta2AlC is an emerging ceramic material characterized by its high melting point, high hardness, excellent thermal stability, and superior mechanical properties, which allow for broad application prospects in aerospace and defense fields. This paper investigates the physical mechanisms underlying the modulation of the mechanical and photoelectric properties of Ta2AlC through doping using the first-principles pseudopotential plane-wave method. We specifically calculated the geometric structure, mechanical properties, electronic structure, Mulliken population analysis, and optical properties of Ta2AlC doped with V, Ga, or Si. The results indicate that doping induces significant changes in the structural parameters of Ta2AlC. By applying the Born’s criterion as the standard for mechanical stability, we have calculated that the structures of Ta2AlC, both before and after doping, are stable. The mechanical property calculations revealed that V and Si doping weaken the material’s resistance to deformation while enhancing its plasticity. In contrast, Ga doping increases the material’s resistance to lateral deformation and brittleness. Doping also increases the anisotropy of Ta2AlC. Electronic structure calculations confirmed that Ta2AlC is a conductor with excellent electrical conductivity, which is not diminished by doping. The symmetric distribution of spin-up and spin-down electronic state densities indicates that the Ta2AlC system remains non-magnetic after doping. The partial density of states diagrams successfully elucidated the influence of dopant atoms on the band structure and electronic state density. Mulliken population analysis revealed that V and Ga doping enhance the covalent interactions between C-Ta and Al-Ta atoms, whereas Si doping weakens these interactions. Optical property calculations showed that V and Si doping significantly enhance the electromagnetic energy storage capacity and dielectric loss of Ta2AlC, while Ga doping has minimal effect. The reflectivity of doped and undoped Ta2AlC reaches over 90% in the ultraviolet region, indicating its potential as an anti-ultraviolet coating material. In the visible light region, both doped and undoped Ta2AlC exhibit a similar metallic gray appearance, suggesting its potential as a temperature control coating material. The light loss of Ta2AlC is limited to a narrow energy range, indicating that doping does not affect its use as a light storage material. These results demonstrate that different dopants can effectively modulate the mechanical and photoelectric properties of Ta2AlC.