Quasiparticle band structures of bulk and few-layer <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:msub><mml:mi mathvariant="normal">PdSe</mml:mi><mml:mn>2</mml:mn></mml:msub></mml:math> from first-principles <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:mi>G</mml:mi><mml:mi>W</mml:mi></mml:mrow></mml:math> calculations

Abstract

We performed first-principles density functional theory (DFT) and $GW$ calculations to investigate electronic structures of bulk and few-layer ${\mathrm{PdSe}}_{2}$. We obtained the quasiparticle band structure of bulk ${\mathrm{PdSe}}_{2}$, and the obtained energy gap agrees excellently with the reported experimental value. For monolayer and bilayer ${\mathrm{PdSe}}_{2}$, we obtained quasiparticle band structures with respect to the vacuum level. We analyzed DFT and $\mathit{GW}$ 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.

Topics & Concepts