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

We performed first-principles density functional theory (DFT) and GW calculations to investigate electronic structures of bulk and few-layer PdSe2. We obtained the quasiparticle band structure of bulk PdSe2, and the obtained energy gap agrees excellently with the reported experimental value. For monolayer and bilayer PdSe2, we obtained quasiparticle band structures with respect 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 and hole pockets. These results provide a foundation for development of basic studies and device applications.

Automated summary

First-principles density functional theory (DFT) and GW calculations were used to investigate the electronic structures of bulk and few-layer PdSe2. The obtained quasiparticle band structures and electronic structure parameters provide a foundation for both basic research and device applications.