Investigating the physical and optoelectronic characteristics of Co₂ZrZ compounds: findings from computational analysis and thermoelectric evaluation

The study examines the physical characteristics of Co₂ZrZ compounds using the Wien2k code and the Anisimov and Gunnarsson approach. Results show metallic attributes in Co₂ZrBi and Co₂ZrAs, while Co₂ZrPb exhibits semi-metallic tendencies. Energy gap evaluations reveal significant infrared transitions, indicating altered electron mobility compensated by increased ultraviolet absorption. These compounds have potential in space solar energy applications due to UV light absorption capabilities, especially in Co2ZrPb. The study also identifies optical phenomena like “super-luminescence” and plasmatic oscillations.

The study uses computational techniques like Wien2k calculation code and Hubbard parameter calculations to investigate Co₂ZrPb, a compound with potential for space energy applications. Energy gap assessments are conducted using GGA and mBJ-GGA methods. The study also analyzes the optical behavior of the compounds, including infrared and ultraviolet absorption. The BoltzTraP code is used for thermoelectric investigations, revealing a P-type charge carrier predominance in Co₂ZrPb. This comprehensive approach provides valuable insights into electrical conductivity and thermoelectric properties.