Metastable rocksalt ZnO is -type dopable
Abstract
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:
-
- National Renewable Energy Lab. (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1476978
- Alternate Identifier(s):
- OSTI ID: 1465234
- Report Number(s):
- NREL/JA-5K00-72568
Journal ID: ISSN 2475-9953; PRMHAR
- Grant/Contract Number:
- AC36-08GO28308
- Resource 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)
- 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
Citation Formats
Goyal, Anuj, and Stevanović, Vladan. Metastable rocksalt ZnO is p -type dopable. United States: N. p., 2018.
Web. doi:10.1103/PhysRevMaterials.2.084603.
Goyal, Anuj, & Stevanović, Vladan. Metastable rocksalt ZnO is p -type dopable. United States. https://doi.org/10.1103/PhysRevMaterials.2.084603
Goyal, Anuj, and Stevanović, Vladan. Mon .
"Metastable rocksalt ZnO is p -type dopable". United States. https://doi.org/10.1103/PhysRevMaterials.2.084603. https://www.osti.gov/servlets/purl/1476978.
@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}
}
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