Role of Point Defects in Spinel Mg Chalcogenide Conductors

Canepa, Pieremanuele; Gautam, Gopalakrishnan Sai; Broberg, Danny; Bo, Shou -Hang; Ceder, Gerbrand

doi:10.1021/acs.chemmater.7b02909

Title: Role of Point Defects in Spinel Mg Chalcogenide Conductors

Journal Article · 26 October 2017 · Chemistry of Materials

DOI: https://doi.org/10.1021/acs.chemmater.7b02909 · OSTI ID:1476575

^[1];

^[2]; Broberg, Danny ^[3]; Bo, Shou -Hang ^[4]; Ceder, Gerbrand ^[5]

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Univ. of Bath, Bath (United Kingdom)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Univ. of California, Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States); Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States); Univ. of California, Berkeley, CA (United States)

Close-packed chalcogenide spinels, such as MgSc2Se₄, MgIn2S₄, and MgSc2S₄, show potential as solid electrolytes in Mg batteries, but are affected by non-negligible electronic conductivity, which contributes to self-discharge when used in an electrochemical storage device. Using first-principles calculations, we evaluate the energy of point defects as a function of synthesis conditions and Fermi level to identify the origins of the undesired electronic conductivity. Our results suggest that Mg-vacancies and Mg-metal antisites (where Mg is exchanged with Sc or In) are the dominant point defects that can occur in the systems under consideration. While we find anion-excess conditions and slow cooling to likely create conditions for low electronic conductivity, the spinels are likely to exhibit significant n-type conductivity under anion-poor environments, which are often present during high-temperature synthesis. Finally, we explore extrinsic aliovalent doping to potentially mitigate the electronic conductivity in these chalcogenide spinels. Furthermore, the computational strategy is general and can be easily extended to other solid electrolytes (and electrodes) to aid the optimization of the electronic properties of the corresponding frameworks.

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Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

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

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 1476575

Journal Information:: Chemistry of Materials, Vol. 29, Issue 22; Related Information: © 2017 American Chemical Society.; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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