Hole transport in nonstoichiometric and doped wüstite

Maytal Caspary Toroker, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

19 Scopus citations


We propose ways to enhance the conductivity of wüstite (i.e., naturally p-type FeO), a visible-light-absorbing, inexpensive, abundant, and nontoxic potential alternative material for solar energy conversion devices. Unfortunately, the conversion efficiency of FeO is inhibited by its low hole conductivity. Increasing the iron vacancy concentration or adding p-type dopants improves FeO conductivity by increasing the number of holes; however, it is not known which strategy introduces larger energy traps that would hinder hole conductivity. Here we employ the small polaron model along with ab initio calculations on electrostatically embedded clusters to analyze the local trapping effects of iron vacancies and several substitutional p-type dopants that are soluble in FeO, including copper, nitrogen, lithium, and sodium, and also hydrogen as an interstitial dopant for comparison. We find that vacancies create stronger traps than dopants and that copper and nitrogen dopants form deeper traps than lithium, sodium, or hydrogen. Furthermore, hydrogen repels the hole and substantially decreases the trap formed by an iron vacancy. Because of the shallower traps formed compared to vacancies, lithium-, sodium-, or hydrogen-doped, nanostructured or alloyed FeO may be worth evaluating as a p-type semiconductor for solar energy conversion applications.

Original languageEnglish (US)
Pages (from-to)17403-17413
Number of pages11
JournalJournal of Physical Chemistry C
Issue number33
StatePublished - Aug 23 2012

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


Dive into the research topics of 'Hole transport in nonstoichiometric and doped wüstite'. Together they form a unique fingerprint.

Cite this