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

TL;DR

This study uses first-principles GW calculations to accurately determine the quasiparticle band structures and related electronic properties of bulk and few-layer PdSe2, providing essential data for future research and device development.

Contribution

First-principles GW calculations of quasiparticle band structures for bulk and few-layer PdSe2, with detailed analysis of electronic properties and validation against experimental data.

Findings

Quasiparticle band gap of bulk PdSe2 matches experimental values

Detailed electronic properties of monolayer and bilayer PdSe2 are provided

Identification of k-space positions of band extrema and effective masses

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.