First principles study of the physical properties of Y2FeCrO6 double perovskite: Optoelectronic and thermoelectric applications

Abstract

Driven by the exceptional performance of double perovskites in renewable energy technologies, we present an in-depth study of the electronic, magnetic, optical, and thermoelectric properties of the orthorhombic double perovskite Y 2 F e C r O 6 through ab initio calculations. The electron exchange-correlation effects are accurately described by using the Generalized Gradient Approximation and modified Becke-Johnson methods. Structural analysis, supported by calculated tolerance and octahedral factors, confirms the stability of the studied compound, while its formation energy underscores robust thermodynamic viability. Spin-polarized computations reveal a ferrimagnetic ground state, with a direct band gap of 3.8 eV for the spin-up state and 1.96 eV for the spin-down state. Optical assessments demonstrate intense absorption and high conductivity in the ultraviolet region, along with the potential for visible light absorption, suggesting potential for optoelectronic applications. Additionally, its exceptional thermoelectric response, marked by a high Seebeck coefficient and a large electronic figure of merit approaching 1, positions Y 2 F e C r O 6 as a strong contender for thermoelectric applications. • The optoelectronic and thermoelectric properties of Y 2 FeCrO 6 are investigated using first-principles theory. • Thermodynamic and structural stabilities of orthorhombic Y 2 FeCrO 6 are confirmed. • Magnetic studies indicate its ferrimagnetic nature. • Direct band gap of 1.96 eV makes Y 2 FeCrO 6 a suitable material for optoelectronic application. • A significant Seebeck coefficient and a high electronic figure of merit are observed in the temperature range of 50 K to 1000 K.