First Principles
Study on Ta<sub>3</sub>N<sub>5</sub>:Ti<sub>3</sub>O<sub>3</sub>N<sub>2</sub> Solid Solution As a Water-Splitting
Photocatalyst
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Abstract
In this paper, we propose the new
Ta<sub>3</sub>N<sub>5</sub>:Ti<sub>3</sub>O<sub>3</sub>N<sub>2</sub> solid solution as a promising water-splitting
photocatalyst. Using first principles computations, we study the phase
stability, band gap, and band edge positions of the solid solution.
The results suggest that the solid solution can likely be synthesized,
and has a band gap lower than both its end members. The minimal band
gap may be around 2.0 eV for a composition around 50%:50%, indicating
that good efficiency under solar illumination may be achieved. In
addition, the CB and VB of the solid solution are predicted to be
bracketing the water redox levels, so the photocatalysis process is
energetically favorable and bias voltage may not be required