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

Journal Article · Tue Oct 28 04:00:00 EDT 2014 · Journal of Applied Physics

DOI:https://doi.org/10.1063/1.4900495· OSTI ID:22308154

Peng, Yuan; Wang, Junling ^[1]; Zheng, Jianwei ^[2]; Wu, Ping ^[3]

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1. School of Materials Science and Engineering, Nanyang Technological University, 50 Nanyang Avenue, Singapore 639798 (Singapore)
2. Institute of High Performance Computing, 1 Fusionopolis Way, #16-16 Connexis, Singapore 138632 (Singapore)
3. Engineering Product Development, Singapore University of Technology and Design, 20 Dover Drive, Singapore 138682 (Singapore)

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 (Zr{sub Cu}-N{sub O} and 2In{sub Cu}-N{sub O}), 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. 2Al{sub Cu}-Li{sub Cu} and 2Ga{sub Cu}-Li{sub Cu} 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.

• OSTI ID: 22308154
• Journal Information: Journal of Applied Physics, Journal Name: Journal of Applied Physics Journal Issue: 16 Vol. 116; ISSN JAPIAU; ISSN 0021-8979
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
COPPER OXIDES
DOPED MATERIALS
ELECTRONIC STRUCTURE
EV RANGE
FORMATION HEAT
IMPURITIES
INDIUM COMPLEXES
IONIZATION
N-TYPE CONDUCTORS
NITROGEN COMPLEXES
ZIRCONIUM COMPLEXES