TY - JOUR
T1 - Ab-initio study of donor-acceptor codoping for n-type CuO
AU - Peng, Yuan
AU - Zheng, Jianwei
AU - Wu, Ping
AU - Wang, Junling
N1 - Publication details (e.g. title, author(s), publication statuses and dates) are captured on an “AS IS” and “AS AVAILABLE” basis at the time of record harvesting from the data source. Suggestions for further amendments or supplementary information can be sent to [email protected].
PY - 2014/10/28
Y1 - 2014/10/28
N2 - 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-LiCu and 2GaCu-LiCu have shallower donor levels than single Al and Ga by 0.14 eV and 0.08 eV, respectively, and their formation energies are reasonably low to act as efficient codopants. Moreover, Li codoping with both Al and Ga produce an empty impurity band just below the host conduction band minimum, which may reduce the donor ionization energy at high codoping concentrations. © 2014 AIP Publishing LLC.
AB - 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-LiCu and 2GaCu-LiCu have shallower donor levels than single Al and Ga by 0.14 eV and 0.08 eV, respectively, and their formation energies are reasonably low to act as efficient codopants. Moreover, Li codoping with both Al and Ga produce an empty impurity band just below the host conduction band minimum, which may reduce the donor ionization energy at high codoping concentrations. © 2014 AIP Publishing LLC.
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U2 - 10.1063/1.4900495
DO - 10.1063/1.4900495
M3 - RGC 21 - Publication in refereed journal
SN - 0021-8979
VL - 116
JO - Journal of Applied Physics
JF - Journal of Applied Physics
IS - 16
M1 - 163704
ER -