  Promoting performance of generation, transport and injection of hot carriers
in metal/semiconductor junctions is critical for harvesting energy of hot
carriers. However, the injection efficiency of hot carriers in the commonly
used noble metals such as Au is extremely low, which hinders the hot
carrier-based applications. Here, we predict that the plasmonic material TiN
might be promising for generating, transporting and injecting hot carriers,
based on first-principles calculations and Monte Carlo simulations. We found
that the hot-carrier generation rate in TiN is significantly large compared to
Au. The transport property of hot carriers in TiN is excellent, due to the long
lifetime and mean free path. The TiN/TiO2 junction possesses very low Schottky
barrier, which results in much larger injection efficiency than that in the
Au/TiO2 junction. Furthermore, it is revealed that the optimal injection
efficiency could be achieved in a core/shell cylindrical TiN/TiO2 junction. Our
findings provide an in-depth understanding of hot-carrier generation, transport
and injection, and hence are helpful for the development of hot carrier-based
devices.
