Theoretical investigation on the electronic structure of TaON/WO3 heterojunction towards exploring its photocatalytic activity

A heterojunction structure of TaON/WO3 is built by stacking TaON (001) slab and WO3 (001) slab. The TaON/ WO3 with the interfacial distance of 1.7 angstrom is the most stable structure. The energy band, density of states and optical absorption of the constructed crystals are calculated by the functional of B3LYP. The carrier effective mass of TaON/WO3 is less than those of TaON (001) and WO3 (001) while the values of mh*/me* of TaON/WO3 are distinctly greater than those of TaON (001) and WO3 (001). Therefore, the TaON/WO3 displays significantly improved carrier mobility and separation efficiency in comparison with TaON (001) and WO3 (001). Compared to TaON (001) and WO3 (001), the TaON/WO3 demonstrates better photon capture ability. The calculation results imply that the TaON/WO3 will exhibit markedly enhanced photocatalytic activity in comparison with TaON and WO3.

Automated summary

A heterojunction structure of TaON/WO3 is built by stacking TaON (001) slab and WO3 (001) slab. The TaON/WO3 with an interfacial distance of 1.7 angstrom is the most stable structure and exhibits significantly improved carrier mobility and separation efficiency, as well as better photon capture ability compared to TaON (001) and WO3 (001). The calculation results imply that the TaON/WO3 will demonstrate markedly enhanced photocatalytic activity compared to TaON and WO3.