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First-principle studies on the conductive behaviors of Ga, N single-doped and Ga–N codoped ZnO

Authors
Journal
Computational Materials Science
0927-0256
Publisher
Elsevier
Publication Date
Volume
50
Issue
1
Identifiers
DOI: 10.1016/j.commatsci.2010.07.019
Keywords
  • Zno
  • First-Principles
  • Conductivity

Abstract

Abstract We have performed first-principle calculations on the conductive behaviors of Ga, N single-doped and Ga–N codoped ZnO. According to the results, in the Ga single-doped case, with the comparatively smaller effective masses of electrons and the positive impurity formation energy, the fermi-level shifts upward into the conduction band, thus the n-type ZnO with good conductivity can be obtained. In both the N single-doped and Ga–N codoped cases, the fermi-levels shift downward into the valence band, indicating that p-type ZnO can be obtained by both of the methods. However, the holes’ effective masses in the codoping case are much smaller than those in the N single-doped case, and the formation energy in the codoping case is much larger than that in the N single-doped case, thus the p-type conductivity in the codoping case will be much better for its higher carrier mobility and higher acceptor solubility.

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