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

Alidoust, Nima; Carter, Emily A.

doi:10.1063/1.4935478

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

Journal Article · Thu Nov 12 23:00:00 EST 2015 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4935478· OSTI ID:1421560

Alidoust, Nima;

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.

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: SC0002120

OSTI ID:: 1421560

Journal Information:: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 18 Vol. 118; ISSN 0021-8979

Publisher:: American Institute of PhysicsCopyright Statement

Country of Publication:: United States

Language:: English

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