Defect processes in a PbS metal organic framework: a quantum-confined hybrid semiconductor

Aron Walsh

Research output: Contribution to journalArticlepeer-review

32 Citations (Scopus)

Abstract

We report the effects of reduced dimensionality and organic networks on defect reactions in a hybrid solid of PbS (galena). Through first-principles calculations, we demonstrate that formation of the organic inorganic network increases both the band gap and defect reaction energies. Remarkably, anion vacancies result in a localized defect center in both the bulk and hybrid materials, with high ionization energies deep in the band gap, while cation vacancies provide low energy shallow acceptor levels: the hybrid system will favor intrinsic p-type conductivity. The results demonstrate the feasibility of utilizing hybrid solids to engineer material properties for solar cell applications.
Original languageEnglish
Pages (from-to)1284-1287
Number of pages4
JournalJournal of Physical Chemistry Letters
Volume1
Issue number8
DOIs
Publication statusPublished - 2010

Keywords

  • solids
  • wave basis-set
  • total-energy calculations
  • efficiency
  • dots

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