Predicting ligand-dependent nanocrystal shapes of InP quantum dots and their electronic structures

Hyeri Yoo, Kyeong Seok Lee, Sahn Nahm, Gyu Weon Hwang, Sangtae Kim

Research output: Contribution to journalArticlepeer-review

1 Citation (Scopus)


InP quantum dots serve as solid candidates for the next-generation displays, yet their limited external quantum efficiencies have been the primary concern towards establishing self-luminous QD displays. At the heart of the problem lies our lack of understanding of how surface ligands affect the InP quantum dot properties. Here, we use density functional theory calculations to study the effect of ligand chemistry (amines, carboxylate ions, and halide ions) and coverage on the InP surface energies, equilibrium crystal shapes, and density of states. In terms of ligand chemistry, amine adsorption leads to (1 1 1)In facet-dominant octahedral Wulff shapes, while high coverage of halide results in (1 0 0)In facet-dominant cubic shapes. The computed density of states shows that the n-type defects in bare (1 1 1)In surfaces disappear upon anion adsorption, while the trap states in bare (1 0 0)In surfaces persist either with n-type or p-type upon ligand adsorption. The divergence between thermodynamically stable InP Wulff shapes and trap-suppressed InP facets call for mixed ligation strategies.

Original languageEnglish
Article number151972
JournalApplied Surface Science
Publication statusPublished - 2022 Mar 15


  • Ab initio calculations
  • Electronic structure calculations
  • InP quantum dots
  • Ligated surfaces

ASJC Scopus subject areas

  • Chemistry(all)
  • Condensed Matter Physics
  • Physics and Astronomy(all)
  • Surfaces and Interfaces
  • Surfaces, Coatings and Films


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