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

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Abstract
  • 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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  • 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. Dataset. https://doi.org/10.7267/N9D798BG
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  • See related dissertation, "Computational Investigations of Transition Metal Catalyses and Amorphous Metal Oxides : Accelerating Scientific Discovery Through Automation" (access restricted until June 8, 2017).
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  • Center for Sustainable Materials Chemistry, which is supported by the U.S. National Science Foundation under Grant CHE-1102637; Oregon State University PHYC Group
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Miniatura Título Data de carga Acesso Ações
file details README_IGZOBandGap_20150611.txt 10/10/2017 Público
file details Pseudopotentials.zip 10/10/2017 Público
file details IGZO_Input_and_Log_Files.zip 10/10/2017 Público
file details SCF-Energies.csv 10/10/2017 Público