The electronic properties of native interstitials in ZnO
2002; Elsevier BV; Volume: 325; Linguagem: Inglês
10.1016/s0921-4526(02)01517-x
ISSN1873-2135
Autores Tópico(s)Gas Sensing Nanomaterials and Sensors
ResumoTo investigate the role of interstitial geometry, we reported ab initio calculations of octahedrally and tetrahedrally native interstitials in ZnO, using the full-potential linear muffin-tin orbital method. The results show that both zinc interstitials could contribute to the native n-type conduction in ZnO, meanwhile, the zinc vacancy and octahedral oxygen interstitial may contribute to the p-type conduction in ZnO. We also suggest that the 31 and 61meV donors found by temperature-dependent Hall experiment originate from tetrahedral- and octahedral zinc interstitials, respectively, based on their charge distribution. It is noticeable that tetrahedral interstitials cause stronger interaction between interstitials and its neighboring atoms than that of octahedral interstitials.
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