A first principles study of p-type defects in LaCrO
Physical Chemistry Chemical Physics, ISSN: 1463-9076, Vol: 19, Issue: 34, Page: 22870-22876
2017
- 23Citations
- 23Captures
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Metrics Details
- Citations23
- Citation Indexes23
- 23
- CrossRef18
- Captures23
- Readers23
- 23
Article Description
Recently, Sr-doped LaCrO has been experimentally introduced as a new p-type transparent conducting oxide. It is demonstrated that substituting Sr for La results in inducing p-type conductivity in LaCrO. Performing first principles calculations we study the electronic structure and formation energy of various point defects in LaCrO. Our results for the formation energies show that in addition to Sr, two more divalent defects, Ca and Ba, substituting for La in LaCrO, behave as shallow acceptors in line with previous experimental reports. We further demonstrate that under oxygen-poor growth conditions, these shallow acceptors will be compensated by intrinsic donor-like defects (an oxygen vacancy and Cr on an oxygen site), but in the oxygen-rich growth regime the shallow acceptors have the lowest formation energies between all considered defects and will lead to p-type conductivity.
Bibliographic Details
http://www.scopus.com/inward/record.url?partnerID=HzOxMe3b&scp=85028615091&origin=inward; http://dx.doi.org/10.1039/c7cp03575f; http://www.ncbi.nlm.nih.gov/pubmed/28812077; http://xlink.rsc.org/?DOI=C7CP03575F; http://pubs.rsc.org/en/content/articlepdf/2017/CP/C7CP03575F; https://xlink.rsc.org/?DOI=C7CP03575F; https://dx.doi.org/10.1039/c7cp03575f; https://pubs.rsc.org/en/content/articlelanding/2017/cp/c7cp03575f
Royal Society of Chemistry (RSC)
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