The
advent of halide perovskites in recent years has opened an
avenue for redeveloping perovskite materials as semiconductors. In
the quest for semiconducting perovskites, chalcogenides, which exhibit
higher stability than their halide siblings and often direct band
gaps for optoelectronics, have attracted more and more attention.
So far, functional chalcogenide perovskites have been exclusively
sulfides. Here, employing first-principles calculations and the criterion
of phase stability in addition to the commonly used thermodynamic
and dynamical criteria, we precisely predict the existence of LaScSe3 as a thermodynamically stable selenide perovskite, which
is validated by our experimental synthesis. Combining hybrid functional
and many-body quasi-particle (G0W0 and Bethe–Salpeter
equation) calculations, we predict that LaScSe3 is a direct-gap
semiconductor having the band gap in the green-to-blue region and
capable of p- and n-type bipolar doping, potentially for optoelectronic
applications.