Structural, electronic, and optical properties of the In(2)O(3)(ZnO)(n) system
Yan, Y. F., Walsh, A., Da Silva, J. L. F., Wei, S. H. and Al-Jassim, M., 2009. Structural, electronic, and optical properties of the In(2)O(3)(ZnO)(n) system. In: 34th Ieee Photovoltaic Specialists Conference, Vols 1-3. New York: IEEE, pp. 2234-2236. (IEEE Photovoltaic Specialists Conference)
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We studied the structural, electronic, and optical properties of the In(2)O(3)(ZnO)(n) system by a combination of high-resolution electron microscopy, image simulation, and density-functional theory calculation. We found that the In(2)O(3)(ZnO)(n) system has a polytypoid structure that consists of wurtzite InZn(n)O(n)., slabs separated by single In-O octahedral layers. These octahedral layers are inversion domain boundaries and satisfy the electronic octet rule. The InZn(n)O(n+1) slabs contain another type of boundary that inverts the polarities again. This boundary prefers a zigzag modulated structure and also obeys the electronic octet rule. We also found that the red-shift in optical transitions for the In(2)O(3)(ZnO)(n) system as compared to individual In(2)O(3) and ZnO systems is because the symmetry-forbidden band-edge transitions in In(2)O(3) are overcome by the formation of superlattices, with ZnO contributions to the top of the valence band. We further found that increasing n results in an enhanced valence-band maximum in the ZnO region, while the conduction-band minimum becomes more localized on the InO(2) layers, which introduces confinement to electron carriers. Such enhanced localization explains why Zn-rich compounds (higher n) exhibit lower conductivity.
|Item Type||Book Sections|
|Creators||Yan, Y. F., Walsh, A., Da Silva, J. L. F., Wei, S. H. and Al-Jassim, M.|
|Departments||Faculty of Science > Chemistry|
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