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

ABSTRACT

CONTEXT AND RESULTS: 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. COMPUTATIONAL AND THEORETICAL TECHNIQUES 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.