Optoelectronic characteristics of sulfur-doped LaAlO3 at hydrostatic pressures: A computational study

Abstract

Systematically comprehend the physical properties of Sulfur (S) doped Lanthanum Aluminate (LaAlO₃) under hydrostatic pressures as an effective perovskite is the main theme of this investigation. The impact of substituting various S-loading concentrations on LaAlS_xO_3-x (where x = 12.5 %, 25 %, 37.5 %, 50 %) on the electronic, optical, and mechanical characteristics are comprehensively appraised via first-principles calculations based on density functional theory (DFT). The evaluated lattice parameters and band gap energy of the intrinsic cubic LaAlO₃ refer to 3.836 Å and 3.077 eV, correspondingly, which are in well coherent with earlier published literature. Moreover, the results disclose that the integration of S-atoms at O-sites of the host lattice under the effect of pressure would diminish the electronic band-gap, until reaching to a conductor behavior. Optical parameters including dielectric constants, refractive index, loss function, reflectivity, and absorption have been extensively discussed. To this end, S-substituted LaAlO₃ hold significance auspicious as optoelectronic materials.