A novel electrical conductivity simulation approach has been developed and applied to investigate electrical properties of metal oxide. This approach is based on tight-binding quantum chemistry theory and Monte Carlo simulation. The band gap for bulk rutile SnO2and cubic MgO are calculated to be 3.62 and 7.28 eV, respectively. We found that bulk MgO with oxygen vacancy or hydrogen intestinal show insulator property, due to the wide band gap between the defect level and conduction band minimum. The SnO2(HO) surface conductivity is predicted to exhibit semiconductor property when the lattice bridging oxygens are removed. It is concluded that the novel electrical conductivity simulation methodology can provide valuable insight into understanding of conductivity mechanism for metal oxides.
|Number of pages||4|
|Publication status||Published - 2007|
|Event||14th International Display Workshops, IDW '07 - Sapporo, Japan|
Duration: 2007 Dec 5 → 2007 Dec 5
|Conference||14th International Display Workshops, IDW '07|
|Period||07/12/5 → 07/12/5|