| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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A First Principles Study on mAlZn-nNO Complex Doped ZnO |
| SHI Li-Bin1, CHI Feng1, XU Cui-Yan2 |
| 1Department of Physics, Bohai University, Liaoning Jinzhou 1210132Department of Mathematics and Physics, Liaoning University of Technology, Liaoning 121000 |
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SHI Li-Bin, CHI Feng, XU Cui-Yan 2010 Chin. Phys. Lett. 27 017102 |
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Abstract P-type conduction is a great challenge for the full utilization of ZnO due to low dopant solubility and high acceptor ionization energy. We investigate formation energies and transition levels of the defect complex m AlZn-nNO in ZnO by the first principles. The formation and ionization energies for isolated mNO in ZnO are 1.17eV and 0.439eV, respectively. Among all complexes investigated here, formation and ionization energies of the complex AlZn-2NO can be reduced to 0.632eV and 0.292eV, respectively, which indicates that the defect complex is a relative better candidate for p-type ZnO. However, the results calculated from density of states show that 4AlZn-NO doped ZnO takes on n-type conduction.
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| Keywords:
71.55.Gs
61.72.Bb
61.72.Vv
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Received: 02 September 2009
Published: 30 December 2009
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