Investigation of the physical characteristics of Bi4Ti3O12, Bi2Ti4O11, Bi12TiO20, Bi2Ti2O7 ternary semiconductors

The mechanical, thermodynamics, electronic, optical properties of Bi4Ti3O12, Bi2Ti4O11, Bi12TiO20 and Bi2Ti2O7 ternary semiconductor materials were calculated and analyzed using first-principles calculations. The structural optimizations demonstrate that four ternary semiconductors are structurally stable. The mechanical parameters of Bi2Ti2O7 exhibit the highest resistance to deformation and average bonding strength, while Bi2Ti4O11 demonstrates the high shear deformation resistance. The Debye temperatures for these bismuth titanate semiconductors are in the following order: Bi2Ti4O11>Bi2Ti2O7>Bi4Ti3O12>Bi12TiO20. Both Bi12TiO20 and Bi2Ti2O7 exhibit high light absorption energies within specific ranges. Through the computational analysis presented in this paper, the theoretical data of bismuth-based semiconductors are enriched for further experimental investigations.