First-principles study of the rare earth anti-TH3P4 type zintles for opto-electronic and thermoelectric applications

Structural, optoelectronic and thermoelectric properties of rare earth Zintls Ca3RESb3 (RE = La, Ce and Pr) isostructural with anti-Th4P3 are studied in cubic I (4) over bar 3d space groups. Structural parameters are reliable with experimental results and lattice parameters are decreasing due to lanthanide contraction from La to Pr. Cohesive energy and enthalpy indicate that Ca3PrSb3 is more stable than the others. Electronic properties reveal the direct bandgap semiconductors character of these compounds at the central symmetry, these compounds are and are increases going from La to Pr. Based on their optical characteristics, all material are active in the infrared region. Because of their optical dynamic quality, they could be used in optoelectronic devices. Based on their thermoelectric characteristics, they are effective thermoelectric materials as thermoelectric generator.