I-II-V half-Heusler compounds for optoelectronics:Ab initiocalculations

Half-Heusler compounds $XYZ$ crystallize in the space group $F\overline{4}3m$ and can be viewed as a zinc-blende-like ${(YZ)}^{\ensuremath{-}}$ lattice partially filled with He-like ${X}^{+}$ interstitials. In this work, we investigated I-II-V (eight-electrons) half-Heusler compounds by first-principles calculations in order to find suitable semiconductors for optoelectronics such as Cd-free buffer layer materials for chalcopyrite-based thin-film solar-cell devices. We report a systematic examination of band gaps and lattice parameters, depending on the electronegativities and the ion radii of the involved elements. Half-Heusler buffer materials should have a band gap of more than 2 eV to a…