2013/03/01 by E. R. Ylvisaker, W. E. Pickett, Warren E. Pickett
Materials Science · Physics and Astronomy · #Copper-based nanomaterials and applications #Electronic and Structural Properties of Oxides #ZnO doping and properties #cond-mat.supr-con
paper · pdf · doi:10.1209/0295-5075/101/57006
published as EPL 101, 57006 (2013) · 6 pages, 8 figures,1 table
openalex publication_date 2013/03/01 · arxiv created 2013/07/15 · arxiv updated 2013/07/17 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/04
Doping of strongly layered ionic oxides is an established paradigm for creating novel electronic behavior. This is nowhere more apparent than in superconductivity, where doping gives rise to high-temperature superconductivity in cuprates (hole doped) and to surprisingly high T c in HfNCl ( T c = 25.5 K, electron doped). First-principles calculations of hole doping of the layered delafossite CuAlO 2 reveal unexpectedly large doping-induced shifts in spectral density, strongly in opposition to the rigid-band picture that is widely used as an accepted guideline. These spectral shifts, of similar origin as the charge transfer used to produce negative electron affinity surfaces and adjust Schottky barrier heights, drastically alter the character of the Fermi level carriers, leading in this material to an O-Cu-O molecule-based carrier (or polaron, at low doping) rather than a nearly pure-Cu hole as in a rigid-band picture. First-principles linear response electron-phonon coupling (EPC) calculations reveal, as a consequence, net weak EPC and no superconductivity rather than the high T c obtained previously using rigid-band expectations. These specifically two-dimensional dipole-layer–driven spectral shifts provide new insights into materials design in layered materials for functionalities besides superconductivity.