Abstract
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.
| Original language | English |
|---|---|
| Title of host publication | IDW '07 - Proceedings of the 14th International Display Workshops |
| Pages | 173-176 |
| Number of pages | 4 |
| Volume | 1 |
| Publication status | Published - 2007 |
| Externally published | Yes |
| Event | 14th International Display Workshops, IDW '07 - Sapporo, Japan Duration: Dec 5 2007 → Dec 5 2007 |
Other
| Other | 14th International Display Workshops, IDW '07 |
|---|---|
| Country | Japan |
| City | Sapporo |
| Period | 12/5/07 → 12/5/07 |
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All Science Journal Classification (ASJC) codes
- Electrical and Electronic Engineering
- Electronic, Optical and Magnetic Materials
- Radiology Nuclear Medicine and imaging
- Atomic and Molecular Physics, and Optics
Cite this
Development of an electrical conductivity simulator for metal oxides based on tight-binding quantum chemistry theory. / Zhu, Z.; Serizawa, K.; Chutia, A.; Kikuchi, H.; Sahnoun, R.; Koyama, M.; Tsuboi, H.; Hatakeyama, N.; Endou, A.; Takaba, H.; Kubo, M.; Del Carpio, C. A.; Kajiyama, H.; Shinoda, T.; Miyamoto, A.
IDW '07 - Proceedings of the 14th International Display Workshops. Vol. 1 2007. p. 173-176.Research output: Chapter in Book/Report/Conference proceeding › Conference contribution
}
TY - GEN
T1 - Development of an electrical conductivity simulator for metal oxides based on tight-binding quantum chemistry theory
AU - Zhu, Z.
AU - Serizawa, K.
AU - Chutia, A.
AU - Kikuchi, H.
AU - Sahnoun, R.
AU - Koyama, M.
AU - Tsuboi, H.
AU - Hatakeyama, N.
AU - Endou, A.
AU - Takaba, H.
AU - Kubo, M.
AU - Del Carpio, C. A.
AU - Kajiyama, H.
AU - Shinoda, T.
AU - Miyamoto, A.
PY - 2007
Y1 - 2007
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=43349091562&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=43349091562&partnerID=8YFLogxK
M3 - Conference contribution
VL - 1
SP - 173
EP - 176
BT - IDW '07 - Proceedings of the 14th International Display Workshops
ER -