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.
Bibliographical noteFunding Information:
This work is supported by NRF of Korea (Grant No. 2020R1A2C3013673). Computational resources were provided by the KISTI Supercomputing Center (Project No. KSC-2020-CRE-0335).
© 2021 American Physical Society.
All Science Journal Classification (ASJC) codes
- Electronic, Optical and Magnetic Materials
- Condensed Matter Physics