Three-dimensional hole transport in nickel oxide by alloying with MgO or ZnO

Nima Alidoust, Emily A. Carter

Research output: Contribution to journalArticlepeer-review

4 Scopus citations

Abstract

It has been shown previously that the movement of a hole in nickel oxide is confined to two dimensions, along a single ferromagnetic plane. Such confinement may hamper hole transport when NiO is used as a p-type transparent conductor in various solar energy conversion technologies. Here, we use the small polaron model, along with unrestricted Hartree-Fock and complete active space self-consistent field calculations to show that forming substitutional MxNi1-xO alloys with M = Mg or Zn reduces the barrier for movement of a hole away from the ferromagnetic plane to which it is confined. Such reduction occurs for hole transfer alongside one or two M ions that have been substituted for Ni ions. Furthermore, the Mg and Zn ions do not trap holes on O sites in their vicinity, and NiO's transparency is preserved upon forming the alloys. Thus, forming MxNi1-xO alloys with M = Mg or Zn may enhance NiO's potential as a p-type transparent conducting oxide, by disrupting the two-dimensional confinement of holes in pure NiO.

Original languageEnglish (US)
Article number185102
JournalJournal of Applied Physics
Volume118
Issue number18
DOIs
StatePublished - Nov 14 2015

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)

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