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

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.

arXiv comment7 pages and 6 figures

References in corpus (12)

• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Atomically thin MoS2: A new direct-gap semiconductor
• Observation of giant bandgap renormalization and excitonic effects in a monolayer transition metal dichalcogenide semiconductor
• Direct observation of the transition from indirect to direct bandgap in atomically thin epitaxial MoSe2
• BerkeleyGW: A Massively Parallel Computer Package for the Calculation of the Quasiparticle and Optical Properties of Materials and Nanostructures
• Quasiparticle Self-Consistent GW Theory
• Thickness dependence of work function, ionization energy, and electron affinity of Mo and W dichalcogenides from DFT and GW calculations
• Coulomb-hole summations and energies for GW calculations with limited number of empty orbitals: a modified static remainder approach
• Non-uniform sampling schemes of the Brillouin zone for many-electron perturbation-theory calculations in reduced dimensionality
• Emergence of Two-Dimensional Massless Dirac Fermions, Chiral Pseudospins, and Berry's Phase in Potassium Doped Few-Layer Black Phosphorus
• Hole-doping-induced half-metallic ferromagnetism in highly-air-stable PdSe2 monolayer under uniaxial stress
• Stability, efficiency, and mechanism of n-type doping by hydrogen adatoms in two-dimensional transition metal dichalcogenides

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