Electronic Theses and Dissertations

Date of Award


Document Type


Degree Name

M.S. in Engineering Science


Mechanical Engineering

First Advisor

Amrita Mishra

Second Advisor

Amrita Mishra

Third Advisor

Tejas Pandya

Relational Format



Ab initio computer aided design drastically increases candidate population for highly specified material discovery and selection. These simulations, carried out through a first-principles computational approach, accurately extrapolate material properties and behavior. Titanium dioxide (tio2) is one such material that stands to gain a great deal from the use of these simulations. In its anatase form, titania (tio2) has been found to exhibit a band gap nearing 3.2 ev. If titania is to become a viable alternative to other contemporary photoactive materials exhibiting band gaps better suited for the solar spectrum, then the band gap must be subsequently reduced. To lower the energy needed for electronic excitation, both transition metals and non-metals have been extensively researched and are currently viable candidates for the continued reduction of titania's band gap. The introduction of multicomponent atomic doping introduces new energy bands which tend to both reduce the band gap and recombination loss. Ta-n, nb-n, v-n, cr-n, mo-n, and w-n substitutions were studied in titania and subsequent energy and band gap calculations show a favorable band gap reduction in the case of passivated systems.


Emphasis: Mechanical Engineering



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