The influence of Zr, Hf, Ti and Sc on the lattice vibration, mechanical, tensile stress-strain, electronic and optical properties of Al4C3 from first-principles calculations

Abstract

In this work, first-principles simulations were used to examine the structural, electrical and optical characteristics of the doping of transition metal atoms for Al₄C₃. The effects of Hf, Sc, Ti and Zr on the mechanical, electronic and optical properties of Al₄C₃ were further studied. The mechanical and dynamic stability of Al₄C₃ was verified by elastic constants (C_ijs) and phonon dispersions. Because the elastic constants satisfy the Bonn stability criterion and the phonon spectrum has no imaginary frequency in the Brillouin zone. The doping of transition metal atoms will lead to the deterioration of the mechanical properties of Al₄C₃ system, but the ductility of the system is enhanced. In addition, the addition of Hf, Sc, Ti and Zr can improve the electronic transition between the valence band and the conduction band, enhance the conductivity of Al₄C₃. In particular, through the analysis of the energy loss function, the alloying elements Hf, Sc, Ti, and Zr enhance the optical storage capabilities of Al₄C₃.