First principles study of the physical properties of Ti3AC2/Zr (A = Si, Al) van der Waals heterojunctions

In this study, we investigated the electronic, elastic, and thermal properties of Ti3AC2/Zr (A = Si, Al) van der Waals heterojunction materials using first principles calculations. The electronic properties were analyzed based on the band structure, electronic density of states, and Mulliken distribution, which showed that both materials exhibit metallic, covalent, and ionic properties. The elastic properties and mechanical stability of Ti3SiC2/Zr and Ti3AlC2/Zr heterostructures were also studied, and both exhibit good mechanical stability and they are ductile materials. The anisotropy results for Ti3AC2/Zr (A = Si, Al) are lower than those for Zr and Ti3AC2 (A = Si, Al). The Young's modulus values for Ti3AC2/Zr (A = Si, Al) are greater than those for Zr and less than those for Ti3AC2 (A = Si, Al). Furthermore, the thermal properties were analyzed based on the phonon velocity and Debye temperature, where the results showed that the thermal conductivity of Ti3SiC2/Zr is larger than that of Ti3AlC2/Zr. The Debye temperatures decrease for the Ti3AC2/Zr (A = Si, Al) van der Waals heterojunction materials as the Zr component increases.