سنة النشر

2024

العنوان

Optoelectronic and structural properties of bulk cubic perovskite RbTaO3 and surface (0 0 1) for optoelectronic and spintronics applications

الخلاصة

We used first-principles density functional theory (DFT) to study the optical, electronic, and structural properties of RbTaO3 cubic perovskite in both bulk and surface (0 0 1) forms. The RbTaO3 bulk system exhibited semiconducting behaviour with a band gap (Eg) of 2.20 eV. It showed weak reflectivity, excellent optical conductivity, and high absorption of incident energetic photons, indicating its potential for optoelectronic applications. For the surface (0 0 1), two RbO and TaO2 terminations were constructed. We calculate the atomic displacement (ΔZ) and surface energy (Esurf) for both terminations. The RbO- and TaO2-(0 0 1) terminated surfaces appeared half-metallic ferromagnetic (HMF) with a spin magnetic moment of integer value 1.00 μβ and fully spin polarization (SP) 100 %. The Eg for RbO- and TaO2-terminations were 2.60 eV and 2.30 eV, respectively, suggesting their potential for spintronics. We also analysed and compared the optical properties and atomic populations (Q) and their variation (ΔQ) for (0 0 1)-RbTaO3 terminations with the bulk system. © 2024 Elsevier B.V.