Computational Prediction and Experimental Realization of p-Type Carriers in the Wide-Band-Gap Oxide SrZn<sub>1-<i>x</i></sub>Li<i><sub>x</sub></i>O<sub>2</sub>

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 ORCID: 0000-0003-2044-6774, 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) (2018) Computational Prediction and Experimental Realization of p-Type Carriers in the Wide-Band-Gap Oxide SrZn<sub>1-<i>x</i></sub>Li<i><sub>x</sub></i>O<sub>2</sub>. INORGANIC CHEMISTRY, 57 (19). pp. 11874-11883.

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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<sub>2</sub>, 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<sup>+</sup> for Zn<sup>2+</sup> as a stable, potentially p-type, doping mechanism in SrZnO<sub>2</sub>. Subsequently, single-phase bulk samples of a new p-type-doped oxide, SrZn<sub>1- x</sub>Li <sub>x</sub>O<sub>2</sub> (0 < x < 0.06), were prepared. The structural, compositional, and physical properties of both the parent SrZnO<sub>2</sub> and SrZn<sub>1- x</sub>Li <sub>x</sub>O<sub>2</sub> were experimentally verified. The band gap of SrZnO<sub>2</sub> 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<sup>-1</sup> for SrZn<sub>1- x</sub>Li <sub>x</sub>O<sub>2</sub>, where x = 0.021, confirmed that the compound is a p-type conductor, which is consistent with the p<sub>O<sub>2</sub></sub> dependence of the electrical conductivity observed in all SrZn<sub>1- x</sub>Li <sub>x</sub>O<sub>2</sub> samples. The conductivity of SrZn<sub>1- x</sub>Li <sub>x</sub>O<sub>2</sub> is up to 15 times greater than that of undoped SrZnO<sub>2</sub> (for x = 0.028 σ = 2.53 μS cm<sup>-1</sup> at 600 °C and 1 atm of O<sub>2</sub>).

Item Type: Article
Depositing User: Symplectic Admin
Date Deposited: 17 Sep 2018 15:24
Last Modified: 13 Oct 2023 22:14
DOI: 10.1021/acs.inorgchem.8b00697
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