Resolving Contradictory Estimates of Band Gaps of Bulk PdSe${}_2$: A Wannier-Localized Optimally-Tuned Screened Range-Separated Hybrid Density Functional Theory Study

Fred Florio, María Camarasa-Gómez, Guy Ohad +3

Palladium diselenide (PdSe${}_2$) -- a layered van der Waals material -- is attracting significant attention for optoelectronics due to the wide tunability of its band gap from the i…