Predicting Amorphous Metal Oxide Band Gaps: Rapid Band Gap Prediction of Amorphous Metal Oxides- 250 Stoichiometry Dataset Public Deposited

http://ir.library.oregonstate.edu/concern/datasets/n870zw09m

Suggested citation: "Mustard, Thomas J. L. (2015): Predicting Amorphous Metal Oxide Band Gaps: Rapid Band Gap Prediction of Amorphous Metal Oxides- 250 Stoichiometry Dataset. Oregon State University Libraries. Dataset.  http://dx.doi.org/10.7267/N9D798BG."

See related dissertation, "Computational Investigations of Transition Metal Catalyses and Amorphous Metal Oxides : Accelerating Scientific Discovery Through Automation" at  http://hdl.handle.net/1957/56102 (access restricted until June 8, 2017).

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  • We computed band gaps of amorphous oxides within the In-Ga-Zn triad. These included ZnO, Ga2O3, In2O3, Ga2ZnO4, Ga2Zn8O11, In2ZnO4, InGaZnO4, and InGaO3. Comparing the computed band gap to experimental measurements, the results were promising with a mean unsigned error of 0.28 eV and an unsigned standard deviation of 0.28 eV. With this method in hand we then created and predicted the band gap for 250 stoiciometries within the In-Ga-Zn-O traid. A trend can be seen from the data, In composition has the greatest effect on band gap, Ga a slight effect, and Zn has little to none.
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  • description.provenance : Approved for entry into archive by Amanda Whitmire(amanda.whitmire@oregonstate.edu) on 2015-05-29T18:07:46Z (GMT) No. of bitstreams: 2 license_rdf: 1089 bytes, checksum: 0a703d871bf062c5fdc7850b1496693b (MD5) placeholder.txt: 224 bytes, checksum: bf2bb61d78831061bb1258faf048e778 (MD5)
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