Journal
PHYSICAL REVIEW B
Volume 64, Issue 8, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.64.085120
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We present a mechanism for the compensation of N acceptors in ZnO through real-space multigrid electronic structure calculations within the local-density-functional approximation. We find that at low N doping levels using a normal N-2 source, O vacancies are the main compensating donors for N acceptors, while N acceptors are compensated via the formation of defect complexes with Zn antisites at high doping levels, When an active plasma N-2 gas is used to increase the N solubility, N acceptors are still greatly compensated by N-2 molecules at oxygen sites and N-acceptor-N-2 complexes, explaining the difficulty in achieving low-resistivity p-type ZnO.
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