Hydrogen effect on half-metallic and thermoelectric properties of CoRhMnSi [001] film

Quaternary Heusler alloys (QHAs) with their unique properties have the ability to absorb and store hydrogen to be used as hydrogen storage sources. In the present work, based on the calculations of the density theory of the effects of hydrogen adsorption on the properties of the half-metal and the electron transport behavior of the thin film CoRhMnSi alloy [001] was investigated. CoRhMnSi is a ferromagnetic half-metallic compound that crystallizes in a LiMgPdSn-type cube structure and only its two phases [001] named beta and gamma under hydrogen adsorption still retain their metallic properties with band gaps of 0.81 and 0.39 eV in the minor spin, have maintained. Examination of thermodynamic phase diagrams shows that these films are stable in thermodynamic conditions. Investigation of thermoelectric properties of these compounds also shows that the highest figure of merit values of 0.99 for the CoRhMnSi bulk and 0.81 for the gamma phase occurs in the room temperature range.

Automated summary

This study investigates the effects of hydrogen adsorption on the properties of the CoRhMnSi alloy using density theory calculations. It was found that the alloy retains metallic properties under hydrogen adsorption, maintains stability in thermodynamic conditions, and exhibits high thermoelectric figure of merit values up to 0.99 in the room temperature range.