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We performed first-principles density functional theory (DFT) and GWcalculations to investigate electronic structures of bulk and few-layer PdSe2.We obtained the quasiparticle band structure of bulk PdSe2, and the obtainedenergy gap agrees excellently with the reported experimental value. Formonolayer and bilayer PdSe2, we obtained quasiparticle band structures withrespect to the vacuum level. We analyzed DFT and GW band structures in detail,finding k-space positions of valence band maxima and conduction band minima,effective masses, the quasiparticle density of states, work functions,ionization potentials, electron affinities, and k-space shapes of electron andhole pockets. These results provide a foundation for development of basicstudies and device applications.

Quasiparticle band structures of bulk and few-layer PdSe2 from first-principles GW calculations