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Title: Origins of the Doping Asymmetry in Oxides: Hole Doping in NiO versus Electron Doping in ZnO

Abstract

The doping response of the prototypical transparent oxides NiO (p-type), ZnO (n-type), and MgO (insulating) is caused by spontaneous formation of compensating centers, leading to Fermi-level pinning at critical Fermi energies. We study the doping principles in these oxides by first-principles calculations of carrier-producing or -compensating defects and of the natural band offsets, and identify the dopability trends with the ionization potentials and electron affinities of the oxides. We find that the room-temperature free-hole density of cation-deficient NiO is limited by a too large ionization energy of the Ni vacancy, but it can be strongly increased by extrinsic dopants with shallower acceptor levels.

Authors:
; ;
Publication Date:
Research Org.:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
939293
DOE Contract Number:
AC36-99-GO10337
Resource Type:
Journal Article
Resource Relation:
Journal Name: Physical Review. B, Condensed Matter and Materials Physics; Journal Volume: 75; Journal Issue: 24, 2007; Related Information: Article No. 241203R
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ASYMMETRY; DEFECTS; ELECTRONS; FERMI LEVEL; IONIZATION; IONIZATION POTENTIAL; OXIDES; Basic Sciences; Solid State Theory

Citation Formats

Lany, S., Osorio-Guillen, J., and Zunger, A. Origins of the Doping Asymmetry in Oxides: Hole Doping in NiO versus Electron Doping in ZnO. United States: N. p., 2007. Web. doi:10.1103/PhysRevB.75.241203.
Lany, S., Osorio-Guillen, J., & Zunger, A. Origins of the Doping Asymmetry in Oxides: Hole Doping in NiO versus Electron Doping in ZnO. United States. doi:10.1103/PhysRevB.75.241203.
Lany, S., Osorio-Guillen, J., and Zunger, A. Mon . "Origins of the Doping Asymmetry in Oxides: Hole Doping in NiO versus Electron Doping in ZnO". United States. doi:10.1103/PhysRevB.75.241203.
@article{osti_939293,
title = {Origins of the Doping Asymmetry in Oxides: Hole Doping in NiO versus Electron Doping in ZnO},
author = {Lany, S. and Osorio-Guillen, J. and Zunger, A.},
abstractNote = {The doping response of the prototypical transparent oxides NiO (p-type), ZnO (n-type), and MgO (insulating) is caused by spontaneous formation of compensating centers, leading to Fermi-level pinning at critical Fermi energies. We study the doping principles in these oxides by first-principles calculations of carrier-producing or -compensating defects and of the natural band offsets, and identify the dopability trends with the ionization potentials and electron affinities of the oxides. We find that the room-temperature free-hole density of cation-deficient NiO is limited by a too large ionization energy of the Ni vacancy, but it can be strongly increased by extrinsic dopants with shallower acceptor levels.},
doi = {10.1103/PhysRevB.75.241203},
journal = {Physical Review. B, Condensed Matter and Materials Physics},
number = 24, 2007,
volume = 75,
place = {United States},
year = {Mon Jan 01 00:00:00 EST 2007},
month = {Mon Jan 01 00:00:00 EST 2007}
}