Lanthanum and Indium intermetallics nanomaterial for thermal photovoltaic applications - A full potential study.

In this work Full Potential study performed on Lanthanum compounds to analyze its photovoltaic properties. Five different combinations of Lanthanum and Indium with phosphorus are chosen in this study are La3P, La2InP, LaIn2P, LaP and InP. The optical, structural, thermoelectric, thermal, and electronic properties of all the above-mentioned compounds are analyzed using Density Functional Theory (DFT) applied in the WIEN2k software. Based on the analysis of electronic properties is concluded that La3P, LaP, La2InP and LaIn2P are conductors whereas InP is semiconductor (direct band gap) with band gap (energy) value 0.39 eV. The optical properties analysis shows these materials have desirable properties in the near UV or in the UV region. The low value of Gibbs energy indicates high thermodynamic stability. Power factor values for La2InP, LaP, InP and La3P are found to be in agreement with existing thermoelectric material, rendering them as potential thermal photovoltaic materials.