B-Site Engineering in Terbium-Based Perovskites: Unveiling TbRuO3 and TbOsO3 for High-Performance Optoelectronics—A DFT Study
摘要
B-site cation replacement is a potent approach to modulate the characteristics of perovskite oxides to promote the advanced optoelectronic applications. We use the first-principles density functional theory (DFT) to explore the structural, electronic, optical, magnetic and mechanical properties of cubic terbium-based perovskites TbXO3 (X = Ru, Os), and compare the effect of Ru, and Os directly as the B-site, in the system. The thermodynamic stability of the two compounds is confirmed by negative formation energies. Electronic structure analysis indicates a metallic nature with large electrical conductivity and optical property analysis indicates high absorption values with also significant transparency at certain wavelengths-which is a characteristic feature of high performance transparent conductors. Ferromagnetic ordering is further confirmed by spin-polarized density of states, and this implies that it can be used in many different ways. TbRuO3 and TbOsO3 are both ductile and robust as measured by mechanical tests. Together, the combination of metallic conductivity, moderate optical transparency, magnetic, and mechanical resilience makes B-site-engineered TbXO3 perovskites strong candidates in the next-generation optoelectronic and photovoltaic devices.