Modeling Energy Band Gap as a Function of Optical Electronegativity for Binary Oxides

Authors:  Kristen Dagenais, Matthew Chamberlin, and Costel Constantin
Date:  March, 2013


Several studies have shown that there is a correlation between energy band gaps of crystalline binary oxides, and the electronegativity of atoms that make up each particular crystal.  Many attempts model energy band gap as a function of Pauling electronegativity – empirically obtained in molecular-gas phase; but we hypothesize that by using a different scape of electronegativity, called optical electronegativity, one can obtain much better predictions for band gaps of new oxides.  Optical electronegativity is better for this purpose because it is derived empirically from materials in the solid-state phase, which is the most stable phase of most binary oxides. We plotted the energy band gap versus optical electronegativity for 42 selected binary oxides, and then used statistical tests to prove our models.   Our results are compared to other published models and we obtained for the alkali earth metals (and poor metal oxides) an average percent difference of 6.26% (8.98%) as supposed to 61.43% (46.33%) (ref. Di Quatro 1997) and 41.32 (72.66%) (ref.  Duffy 1980).  Our models are crucial for predicting with a much better accuracy the band gaps of possible new or unexplored binary oxides.  For example, our models predict an energy band gap for radium oxide to be 5.36 eV.   Furthermore, these models can be used in the field of microelectronics to predict the band gaps of novel metal oxides that can replace the silicon dioxide as a gate dielectric in the metal-oxide-semiconductor field effect transistors.