Screening of thermoelectric materials using density functional theory: finding hidden gems

The lack of band-gap is a common criterion for discarding compounds in high throughput material screening for instance of thermoelectric materials. Yet, band-gap underestimation is a hallmark problem of DFT, which in turn can cause some compounds to be wrongly sentenced to omission. In this case study, we dig up several discarded compounds from a small screening study and reassess them, finding cases where the band emerges at the hybrid functional level, some of which in fact possess promising thermoelectric properties.