2014
DOI: 10.1063/1.4900495
|View full text |Cite
|
Sign up to set email alerts
|

Ab-initio study of donor-acceptor codoping for n-type CuO

Abstract: Single n-type dopant in CuO has either a deep donor level or limited solubility, inefficient in generating free electrons. We have performed ab-initio study of the donor-acceptor codoping to obtain n-type CuO. Our results show that N codoping can slightly improve the donor level of Zr and In by forming shallower n-type complexes (ZrCu-NO and 2InCu-NO), but their formation energies are too high to be realized in experiments. However, Li codoping with Al and Ga is found to be relatively easy to achieve. 2AlCu-Li… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
1
1

Citation Types

0
2
0

Year Published

2015
2015
2018
2018

Publication Types

Select...
5

Relationship

0
5

Authors

Journals

citations
Cited by 5 publications
(2 citation statements)
references
References 30 publications
0
2
0
Order By: Relevance
“…The introduction of shallow states from Li doping is also in agreement with previous theoretical and experimental works. 28,29,50,51 To investigate the effects of Li doping on the transport of holes in CuO (i.e. the effect of Li on hole hopping mobility) we first focused on the electron−phonon contribution to the activation energy, E eÀph a .…”
Section: Resultsmentioning
confidence: 99%
See 1 more Smart Citation
“…The introduction of shallow states from Li doping is also in agreement with previous theoretical and experimental works. 28,29,50,51 To investigate the effects of Li doping on the transport of holes in CuO (i.e. the effect of Li on hole hopping mobility) we first focused on the electron−phonon contribution to the activation energy, E eÀph a .…”
Section: Resultsmentioning
confidence: 99%
“…To account for this issue, we applied the Hubbard U correction 60 with U = 7.5 eV, a well-established model for this material. 50,51,[61][62][63] All calculations were carried out in the open-source plane wave code Quantum ESPRESSO 64 with ultrasoft LDA pseudopotentials, 65 unless otherwise noted. The choice of LSDA+U instead of GGA+U was made because GGA+U was unable to give the correct monoclinic structure of CuO, while LSDA+U yielded a geometry of CuO within 5% of experimental values.…”
Section: Methodsmentioning
confidence: 99%