Irreversible phase transitions of the multiferroic oxide Mn3TeO6 at high pressures

Abstract

Due to their large bandgaps, multiferroic oxides, the promising candidates for overcoming the disadvantages of metal-halide perovskites as light absorbers, have so far very limited use in solar cell applications. Previous investigations demonstrate that high pressure represents an efficient tool for tuning the bandgap of multiferroic Mn3TeO6 (MTO). However, the underlying mechanism of the giant bandgap reduction discovered in MTO remains unclear, which critically prevents the design of next-generation light absorbers. In this study, we performed in situ x-ray diffraction analyses on the structure evolution of MTO upon compression and decompression, discovering a sequence of irreversible phase transitions R[Formula: see text]→ C2/c→ P21/n. The experimental results, supported by electronic structure calculations, show the shortening of Mn–O–Mn bonding, and, to a lower extent, the decrease in connectivity of octahedra across the phase transition, explain the giant bandgap reduction of MTO. These findings will facilitate the design and synthesis of next-generation light absorbers in solar cells.