| Title: |
Computational Prediction and Experimental Realization of p-Type Carriers in the Wide-Band-Gap Oxide SrZn1- xLixO2 |
| Authors: |
Tzitzeklis, CA; Gupta, JK; Dyer, MS; Manning, TD; Pitcher, MJ; Niu, HJ; Savvin, S; Alaria, J; Darling, GR; Claridge, JB; Rosseinsky, MJ |
| Publisher Information: |
American Chemical Society (ACS) |
| Publication Year: |
2018 |
| Collection: |
The University of Liverpool Repository |
| Description: |
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 2 , 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 Zn 2+ as a stable, potentially p-type, doping mechanism in SrZnO 2 . Subsequently, single-phase bulk samples of a new p-type-doped oxide, SrZn 1-x Li x O 2 (0 < x < 0.06), were prepared. The structural, compositional, and physical properties of both the parent SrZnO 2 and SrZn 1-x Li x O 2 were experimentally verified. The band gap of SrZnO 2 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 1-x Li x O 2 , where x = 0.021, confirmed that the compound is a p-type conductor, which is consistent with the p O 2 dependence of the electrical conductivity observed in all SrZn 1-x Li x O 2 samples. The conductivity of SrZn 1-x Li x O 2 is up to 15 times greater than that of undoped SrZnO 2 (for x = 0.028 σ = 2.53 μS cm -1 at 600 °C and 1 atm of O 2 ). |
| Document Type: |
article in journal/newspaper |
| File Description: |
text |
| Language: |
English |
| ISSN: |
0020-1669 |
| Relation: |
https://livrepository.liverpool.ac.uk/3026397/1/FINAL_SrZnO2_paper_revised_August_2018_for%20submission_clean.docx; Collapse authors list. Tzitzeklis, CA, Gupta, JK, Dyer, MS orcid:0000-0002-4923-3003 , Manning, TD orcid:0000-0002-7624-4306 , Pitcher, MJ orcid:0000-0003-2044-6774 , Niu, HJ, Savvin, S, Alaria, J orcid:0000-0001-5868-0318 , Darling, GR orcid:0000-0001-9329-9993 , Claridge, JB orcid:0000-0003-4849-6714 et al (show 1 more authors) and Rosseinsky, MJ orcid:0000-0002-1910-2483 (2018) Computational Prediction and Experimental Realization of p-Type Carriers in the Wide-Band-Gap Oxide SrZn1- xLixO2 Inorganic Chemistry, 57 (19). pp. 11874-11883. ISSN 0020-1669, 1520-510X |
| DOI: |
10.1021/acs.inorgchem.8b00697 |
| Availability: |
https://livrepository.liverpool.ac.uk/3026397/; https://doi.org/10.1021/acs.inorgchem.8b00697; https://livrepository.liverpool.ac.uk/3026397/1/FINAL_SrZnO2_paper_revised_August_2018_for%20submission_clean.docx |
| Accession Number: |
edsbas.4FF32C74 |
| Database: |
BASE |