Thickness dependence of work function, ionization energy, and electron affinity of Mo and W dichalcogenides from DFT and GW calculations

Han Gyu Kim, Hyoung Joon Choi

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

Abstract

Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of thickness, but research on this is yet to cover the full family of compounds. Here, we present the work function, ionization energy, and electron affinity of few-layer and bulk MX2 (M=Mo, W and X=S, Se, Te) in 2H phase obtained accurately by the density functional theory and GW calculations. For each compound, we consider one-, two-, three-, four-layer, and bulk geometry. In GW calculations, accurate results are obtained by nonuniform q sampling for two-dimensional geometry. From band energies including the GW self-energy correction, we estimate the work function, band gap, ionization energy, and electron affinity as functions of the number of layers. We compare our results with available theoretical and experimental reports, and we discuss types of band alignments in in-plane and out-of-plane junctions of these few-layer and bulk TMDs.

Original languageEnglish
Article number085404
JournalPhysical Review B
Volume103
Issue number8
DOIs
Publication statusPublished - 2021 Feb 2

Bibliographical note

Publisher Copyright:
© 2021 American Physical Society.

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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