Computational Comparative Analysis of (Ag, In)-Doped LaAlO3 for Optoelectronic Application: A First-Principles Study

We employed density functional theory to investigate the effect of (Ag, In) on the electrical, mechanical, and optical properties of the ternary LaAlO3. We used the generalized gradient approximation (GGA/PBEsol) and HSE06, based upon CASTEP (Cambridge Serial Total Energy Package) code with ultra-soft pseudo-potential and norm-conserving pseudo-potential plane wave methods. In the last two decades perovskites have shown advances and are well known to be favorable material for optoelectronic applications. Computational investigation of (Ag, In)-doped LaAlO3 to explore its electronic, elastic, mechanical, and optical responses confirms its significance importance for desired applications. The lattice parameters, like lattice constants, the bulk modulus, and pressure derivatives, have been investigated and are compared with experimental results. The band structures are plotted along with the DOS. Reducing the band gap enhances the conductivity of the material. The elastic properties like bulk modulus determine the significant hardness and ductile behavior of the material. The optical properties, like dielectric function, energy loss function, reflective index, absorption, and reflectivity, were obtained in the energy scale from 0 eV to 30 eV. The changes in thermal expansion, Debye temperature, free energy, entropy, and specific heat lead to it to being a good candidate for thermodynamic applications at low and high temperatures. Comparative investigation of the properties reveal that the material is suitable for electronic and photonic applications.