Inverse Perovskite Oxysilicides and Oxygermanides as Candidates for Nontoxic Infrared Semiconductor and Their Chemical Bonding Nature

Inorg Chem. 2020 Dec 21;59(24):18305-18313. doi: 10.1021/acs.inorgchem.0c02897. Epub 2020 Dec 10.

Abstract

We have synthesized inverse-perovskite-type oxysilicides and oxygermanides represented by R3SiO and R3GeO (R = Ca and Sr) and studied their characteristics in the search for nontoxic narrow band gap semiconductors. These compounds exhibit a sharp absorption edge around 0.9 eV and a luminescence peak in the same energy range. These results indicate that the obtained materials have a direct-band electronic structure, which was confirmed by hybrid DFT calculations. These materials, made from earth abundant and nontoxic elements and with a relatively light electron/hole effective mass, represent strong candidates for nontoxic optoelectronic devices in the infrared range.