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

Han Gyu Kim, Hyoung Joon Choi

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Article number165419
JournalPhysical Review B
Volume103
Issue number16
DOIs
Publication statusPublished - 2021 Apr 23

Bibliographical note

Funding 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).

Publisher Copyright:
© 2021 American Physical Society.

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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