First principle study of nitrogen vacancy in aluminium nitride |
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Authors: | Ye Hong-Gang Chen Guang-De Zhu You-Zhang Lü Hui-Min |
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Institution: | Department of Applied Physics, Xi'an Jiaotong University, Xi'an 710049, China |
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Abstract: | In the framework of density functional theory, using the plane-wave
pseudopotential method, the nitrogen vacancy ($V_{\rm N})$ in both
wurtzite and zinc-blende AlN is studied by the supercell approach.
The atom configuration, density of states, and formation energies of
various charge states are calculated. Two defect states are
introduced by the defect, which are a doubly occupied single state
above the valance band maximum (VBM) and a singly occupied triple
state below the conduction band minimum (CBM) for wurtzite AlN and
above the CBM for zinc-blende AlN. So $V_{\rm N}$ acts as a deep
donor in wurtzite AlN and a shallow donor in zinc-blende AlN. A
thermodynamic transition level $E({3 + } \mathord{\left/ {\vphantom
{{3 + } + }} \right. \kern-\nulldelimiterspace} + )$ with very low
formation energy appears at 0.7 and 0.6eV above the VBM in wurtzite
and zinc-blende structure respectively, which may have a wide shift
to the low energy side if atoms surrounding the defect are not fully
relaxed. Several other transition levels appear in the upper part of
the bandgap. The number of these levels decreases with the structure
relaxation. However, these levels are unimportant to AlN properties
because of their high formation energy. |
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Keywords: | aluminium nitride density of states defect
state formation energy |
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