Advanced computational insights of novel stable PrPt₄Ge₁₂ skutterudite for multifunctional optoelectronic, thermoelectric, spintronic and lithium-ion battery storage applications

Abstract

The structural, electronic, optoelectronic, thermoelectric, thermodynamic, mechanical, magnetic and energy storage characteristic were investigated using first principles studies. The simulations were conducted using the WIEN2k software within the GGA-PBEsol framework. The equilibrium lattice constant of a = 8.60 Å, which closely aligns with the experimental measurement of 8.611 Å, is derived by structural optimization. Structural optimization verifies that the material exhibits both thermodynamic and mechanical stability, adhering to the Born stability criterion, with a bulk modulus of 116 GPa and elastic constants of C₁₁ = 160 GPa, C₁₂ = 95 GPa, and C₄₄ = 55 GPa. The electronic band structure and density of states exhibit metallic characteristics with significant contributions from Pr-4f states at the Fermi level. At high temperatures, the material displays an ideal thermoelectric efficiency with a ZT value of about 0.26. Thermodynamic analysis demonstrates thermal stability across a wide temperature range, whereas magnetic simulations show small paramagnetic behavior and a small net magnetic moment of about 0.8 µB per formula unit. Optical examination of the UV light spectrum demonstrates robust reflection and elevated optical conductivity. Approximated migration barrier of approximately 250 meV, a theoretical capacity surpassing 200 mAh/g, and a volumetric expansion of about 8.5% at peak lithiation, assessments of lithium adsorption, charge transfer, migration barrier, voltage profile, theoretical capacity, and volume expansion indicate advantageous lithium-storage characteristics, highlighting its promise as a theoretical electrode material for sophisticated energy-storage systems. The findings indicate that PrPt₄Ge₁₂ is a highly promising multifunctional substance for applications in superconducting technologies, optoelectronic systems, thermoelectric energy conversion, spintronic devices, and lithium-ion batteries.