Abstract
Understanding conduction in Cu2O is vital to the optimization of Cu-based p-type transparent conducting oxides. Using a screened hybrid–density-functional approach we have investigated the formation of p-type defects in Cu2O giving rise to single-particle levels that are deep in the band gap, consistent with experimentally observed activated, polaronic conduction. Our calculated transition levels for simple and split copper vacancies explain the source of the two distinct hole states seen in DLTS experiments. The necessity of techniques that go beyond the present generalized-gradient- and local-density-approximation techniques for accurately describing p-type defects in Cu(I)-based oxides is discussed.
| Original language | English |
|---|---|
| Article number | 096405 |
| Journal | Physical Review Letters |
| Volume | 103 |
| Issue number | 9 |
| DOIs | |
| Publication status | Published - 28 Aug 2009 |
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Keywords
- cuprous-oxide
- oxygen vacancies
- doped cu2o
- transport
- single-crystal
- thin-films
- copper oxides
- defect
- electrical-conductivity
- mechanisms
- ab-initio
Cite this
Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment. / Scanlon, David; Morgan, Benjamin; Watson, Graeme; Walsh, Aron.
In: Physical Review Letters, Vol. 103, No. 9, 096405, 28.08.2009.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Acceptor Levels in p-Type Cu2O: Rationalizing Theory and Experiment
AU - Scanlon, David
AU - Morgan, Benjamin
AU - Watson, Graeme
AU - Walsh, Aron
PY - 2009/8/28
Y1 - 2009/8/28
N2 - Understanding conduction in Cu2O is vital to the optimization of Cu-based p-type transparent conducting oxides. Using a screened hybrid–density-functional approach we have investigated the formation of p-type defects in Cu2O giving rise to single-particle levels that are deep in the band gap, consistent with experimentally observed activated, polaronic conduction. Our calculated transition levels for simple and split copper vacancies explain the source of the two distinct hole states seen in DLTS experiments. The necessity of techniques that go beyond the present generalized-gradient- and local-density-approximation techniques for accurately describing p-type defects in Cu(I)-based oxides is discussed.
AB - Understanding conduction in Cu2O is vital to the optimization of Cu-based p-type transparent conducting oxides. Using a screened hybrid–density-functional approach we have investigated the formation of p-type defects in Cu2O giving rise to single-particle levels that are deep in the band gap, consistent with experimentally observed activated, polaronic conduction. Our calculated transition levels for simple and split copper vacancies explain the source of the two distinct hole states seen in DLTS experiments. The necessity of techniques that go beyond the present generalized-gradient- and local-density-approximation techniques for accurately describing p-type defects in Cu(I)-based oxides is discussed.
KW - cuprous-oxide
KW - oxygen vacancies
KW - doped cu2o
KW - transport
KW - single-crystal
KW - thin-films
KW - copper oxides
KW - defect
KW - electrical-conductivity
KW - mechanisms
KW - ab-initio
UR - http://www.scopus.com/inward/record.url?scp=69449108364&partnerID=8YFLogxK
UR - http://dx.doi.org/10.1103/PhysRevLett.103.096405
U2 - 10.1103/PhysRevLett.103.096405
DO - 10.1103/PhysRevLett.103.096405
M3 - Article
VL - 103
JO - Physical Review Letters
JF - Physical Review Letters
SN - 0031-9007
IS - 9
M1 - 096405
ER -