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Computational prediction and experimental realization of p-type carriers in the wide-band-gap oxide srzn 1– x li x o 2

DOI: 10.1021/acs.inorgchem.8b00697 DOI Help

Authors: Christos A. Tzitzeklis (University of Liverpool) , Jyoti K. Gupta (University of Liverpool) , Matthew S. Dyer (University of Liverpool) , Troy D. Manning (University of Liverpool) , Michael J. Pitcher (University of Liverpool) , Hongjun J. Niu (University of Liverpool) , Stanislav Savvin (University of Liverpool) , Jonathan Alaria (University of Liverpool) , George R. Darling (University of Liverpool) , John B. Claridge (University of Liverpool) , Matthew J. Rosseinsky (University of Liverpool)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Inorganic Chemistry

State: Published (Approved)
Published: September 2018
Diamond Proposal Number(s): 12336

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, SrZnO2, 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 SrZnO2. Subsequently, single-phase bulk samples of a new p-type-doped oxide, SrZn1–xLixO2 (0 < x < 0.06), were prepared. The structural, compositional, and physical properties of both the parent SrZnO2 and SrZn1–xLixO2 were experimentally verified. The band gap of SrZnO2 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 SrZn1–xLixO2, where x = 0.021, confirmed that the compound is a p-type conductor, which is consistent with the pO2 dependence of the electrical conductivity observed in all SrZn1–xLixO2 samples. The conductivity of SrZn1–xLixO2 is up to 15 times greater than that of undoped SrZnO2 (for x = 0.028 σ = 2.53 μS cm–1 at 600 °C and 1 atm of O2).

Subject Areas: Chemistry, Materials

Instruments: I11-High Resolution Powder Diffraction

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