Computational Prediction and Experimental Realization of p-Type Carriers in the Wide-Band-Gap Oxide SrZn_1-xLi_xO₂

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Tzitzeklis, Christos A, Gupta, Jyoti K, Dyer, Matthew S ORCID: 0000-0002-4923-3003, Manning, Troy D ORCID: 0000-0002-7624-4306, Pitcher, Michael J, Niu, Hongjun J, Savvin, Rstanislav, Alaria, Jonathan ORCID: 0000-0001-5868-0318, Darling, George R ORCID: 0000-0001-9329-9993, Claridge, John B ORCID: 0000-0003-4849-6714 et al (show 1 more authors) and Rosseinsky, Matthew J ORCID: 0000-0002-1910-2483 (2018) Computational Prediction and Experimental Realization of p-Type Carriers in the Wide-Band-Gap Oxide SrZn_1-xLi_xO₂ INORGANIC CHEMISTRY, 57 (19). pp. 11874-11883. ISSN 0020-1669, 1520-510X

Text FINAL_SrZnO2_paper_revised_August_2018_for submission_clean.docx - Author Accepted Manuscript Download (7MB)

Abstract

It is challenging to achieve p-type doping of zinc oxides (ZnO), which are of interest as transparent conductors in optoelectronics. A ZnO-related ternary compound, SrZnO<inf>2</inf>, was investigated as a potential host for p-type conductivity. First-principles investigations were used to select from a range of candidate dopants the substitution of Li⁺ for Zn²⁺ as a stable, potentially p-type, doping mechanism in SrZnO<inf>2</inf>. Subsequently, single-phase bulk samples of a new p-type-doped oxide, SrZn<inf>1-x</inf>Li<inf>x</inf>O<inf>2</inf> (0 < x < 0.06), were prepared. The structural, compositional, and physical properties of both the parent SrZnO<inf>2</inf> and SrZn<inf>1-x</inf>Li<inf>x</inf>O<inf>2</inf> were experimentally verified. The band gap of SrZnO<inf>2</inf> was calculated using HSE06 at 3.80 eV and experimentally measured at 4.27 eV, which confirmed the optical transparency of the material. Powder X-ray diffraction and inductively coupled plasma analysis were combined to show that single-phase ceramic samples can be accessed in the compositional range x < 0.06. A positive Seebeck coefficient of 353(4) μV K^-1 for SrZn<inf>1-x</inf>Li<inf>x</inf>O<inf>2</inf>, where x = 0.021, confirmed that the compound is a p-type conductor, which is consistent with the p<inf>O<inf>2</inf> </inf> dependence of the electrical conductivity observed in all SrZn<inf>1-x</inf>Li<inf>x</inf>O<inf>2</inf> samples. The conductivity of SrZn<inf>1-x</inf>Li<inf>x</inf>O<inf>2</inf> is up to 15 times greater than that of undoped SrZnO<inf>2</inf> (for x = 0.028 σ = 2.53 μS cm^-1 at 600 °C and 1 atm of O<inf>2</inf>).

Item Type:	Article
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Uncontrolled Keywords:	3402 Inorganic Chemistry, 3403 Macromolecular and Materials Chemistry, 34 Chemical Sciences
Depositing User:	Symplectic Admin
Date Deposited:	17 Sep 2018 15:24
Last Modified:	16 Jun 2026 06:02
DOI:	10.1021/acs.inorgchem.8b00697
Related Websites:	Author Publisher
URI:	https://livrepository.liverpool.ac.uk/id/eprint/3026397
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