Enhancing thermoelectric and radiation shielding performance of novel LaFe0.8Mn0.2Sb12 skutterudites for energy applications

Abstract

We explore the structural, optoelectronic, and thermoelectric properties of LaFe0.8Mn0.2Sb12 skutterudites using first-principles computations and semi-classical Boltzmann Transport equations. These materials are classified as semiconductors exhibiting band gaps of 0.55 eV and 1.8 eV for spin-up and down polarizations. Valence band maxima (VBM) and conduction band minima (CBM) lie on the gamma points, indicating direct band gaps for both spin channels. The band structure, density of states, and optical characteristics reveal that the material is a semiconductor. The optical reflectivity and complex dielectric function were calculated for a wide range of photon radiation to understand these compounds' optical properties. The transport parameters were investigated using electrical conductivity, thermal conductivity, the Seebeck coefficient, the power factor, the heat capacity, and the figure of merit determined using the Boltztrap code. The LaFe0.8Mn0.2Sb12 has a Seebeck coefficient of 5.77×10−6 V/K (Up), whereas the down channel has a 4.2×10−6 V/K. The highest figure of merit is 0.99, and as a result, the theoretical findings provide a robust foundation for upcoming experimental research. In this study, utilize the Phy-X program to evaluate the radiation shielding capabilities of LaFe0.8Mn0.2Sb12, focusing on critical parameters like mass attenuation coefficients (γmac) and half-value layers (γhvl), essential for optimizing protection against hazardous ionizing radiation. Computational study of energy-renewable and thermoelectric properties enables experimenters to investigate fresh applications for predicting photovoltaic materials with atomic-level accuracy.