Metastable rocksalt ZnO is p -type dopable

Goyal, Anuj; Stevanović, Vladan

doi:10.1103/PhysRevMaterials.2.084603

Title: Metastable rocksalt ZnO is $p$ -type dopable

Journal Article · Mon Aug 20 00:00:00 EDT 2018 · Physical Review Materials

DOI:https://doi.org/10.1103/PhysRevMaterials.2.084603· OSTI ID:1476978

Goyal, Anuj ^[1]; Stevanović, Vladan ^[1]

National Renewable Energy Lab. (NREL), Golden, CO (United States); Colorado School of Mines, Golden, CO (United States)

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.

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

Grant/Contract Number:: AC36-08GO28308

OSTI ID:: 1476978

Alternate ID(s):: OSTI ID: 1465234

Report Number(s):: NREL/JA-5K00-72568; PRMHAR

Journal Information:: Physical Review Materials, Vol. 2, Issue 8; ISSN 2475-9953

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 11 works

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Title: Metastable rocksalt ZnO is $p$ -type dopable