Defect chemistry and doping of BiCuSeO

Toriyama, Michael Y.; Qu, Jiaxing; Snyder, G. Jeffrey; Gorai, Prashun

doi:10.1039/d1ta05112a

Title: Defect chemistry and doping of BiCuSeO

Journal Article · 23 August 2021 · Journal of Materials Chemistry. A

DOI: https://doi.org/10.1039/d1ta05112a · OSTI ID:1853597

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Northwestern Univ., Evanston, IL (United States); OSTI
Univ. of Illinois at Urbana-Champaign, IL (United States)
Northwestern Univ., Evanston, IL (United States)
Colorado School of Mines, Golden, CO (United States)

While p-type BiCuSeO is a well-known mid-temperature oxide thermoelectric (TE) material, computations predict that superior TE performance can be realized through n-type doping. In this study, we use first-principles defect calculations to show that Cu vacancies are responsible for the native p-type self doping; yet, we find that BiCuSeO is n-type dopable under Cu-rich growth conditions, where the formation of Cu vacancies is suppressed. We computationally survey a broad suite of 23 dopants and find that only Cl and Br are effective n-type dopants. Therefore, we recommend that future experimental doping efforts utilize phase boundary mapping to optimize the electron concentration and resolve the anomalous p–n–p transitions observed in halogen-doped BiCuSeO. The prospect of n-type doping, as revealed by our defect calculations, paves the path for rational design of BiCuSeO chemical analogues with similar doping behavior and even better TE performance.

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Research Organization:: Krell Institute, Ames, IA (United States)

Sponsoring Organization:: NSF DMR; USDOE; USDOE Office of Science (SC)

Grant/Contract Number:: SC0020347

OSTI ID:: 1853597

Journal Information:: Journal of Materials Chemistry. A, Journal Name: Journal of Materials Chemistry. A Journal Issue: 36 Vol. 9; ISSN JMCAET; ISSN 2050-7488

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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