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Title: Metastable rocksalt ZnO is p -type dopable

Despite decades of efforts, achieving p-type conductivity in the wide band gap ZnO in its ground-state wurtzite structure continues to be a challenge. Here we detail how p-type ZnO can be realized in a known metastable, high-pressure rocksalt phase (also wide-gap) with Li as an external dopant. Using modern defect theory, we predict Li to dope the rocksalt phase p-type by preferentially substituting for Zn and introducing shallow acceptor levels, resulting in predicted hole concentrations to exceed 1019cm-3. Formation of compensating donors like interstitial Li and unintentional hydrogen, ubiquitous in wurtzite phase, is inhibited by the close-packed nature of the rocksalt polymorph. Also, relatively high absolute valence band edge of rocksalt ZnO benefits low hole effective masses and hole delocalization. In addition to the technological significance, our results reveal polymorphism as a promising route to overcome strong doping asymmetry of wide band gap oxides.
Authors:
 [1] ;  [1]
  1. National Renewable Energy Lab. (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States)
Publication Date:
Report Number(s):
NREL/JA-5K00-72568
Journal ID: ISSN 2475-9953; PRMHAR
Grant/Contract Number:
AC36-08GO28308
Type:
Accepted Manuscript
Journal Name:
Physical Review Materials
Additional Journal Information:
Journal Volume: 2; Journal Issue: 8; Journal ID: ISSN 2475-9953
Publisher:
American Physical Society (APS)
Research Org:
National Renewable Energy Lab. (NREL), Golden, CO (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; defects; electronic structure; first-principles calculations; semiconductors; structural properties
OSTI Identifier:
1476978
Alternate Identifier(s):
OSTI ID: 1465234

Goyal, Anuj, and Stevanović, Vladan. Metastable rocksalt ZnO is p -type dopable. United States: N. p., Web. doi:10.1103/PhysRevMaterials.2.084603.
Goyal, Anuj, & Stevanović, Vladan. Metastable rocksalt ZnO is p -type dopable. United States. doi:10.1103/PhysRevMaterials.2.084603.
Goyal, Anuj, and Stevanović, Vladan. 2018. "Metastable rocksalt ZnO is p -type dopable". United States. doi:10.1103/PhysRevMaterials.2.084603.
@article{osti_1476978,
title = {Metastable rocksalt ZnO is p -type dopable},
author = {Goyal, Anuj and Stevanović, Vladan},
abstractNote = {Despite decades of efforts, achieving p-type conductivity in the wide band gap ZnO in its ground-state wurtzite structure continues to be a challenge. Here we detail how p-type ZnO can be realized in a known metastable, high-pressure rocksalt phase (also wide-gap) with Li as an external dopant. Using modern defect theory, we predict Li to dope the rocksalt phase p-type by preferentially substituting for Zn and introducing shallow acceptor levels, resulting in predicted hole concentrations to exceed 1019cm-3. Formation of compensating donors like interstitial Li and unintentional hydrogen, ubiquitous in wurtzite phase, is inhibited by the close-packed nature of the rocksalt polymorph. Also, relatively high absolute valence band edge of rocksalt ZnO benefits low hole effective masses and hole delocalization. In addition to the technological significance, our results reveal polymorphism as a promising route to overcome strong doping asymmetry of wide band gap oxides.},
doi = {10.1103/PhysRevMaterials.2.084603},
journal = {Physical Review Materials},
number = 8,
volume = 2,
place = {United States},
year = {2018},
month = {8}
}

Works referenced in this record:

Generalized Gradient Approximation Made Simple
journal, October 1996
  • Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
  • Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
  • DOI: 10.1103/PhysRevLett.77.3865

Projector augmented-wave method
journal, December 1994

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188