Electronic Structure of WS2 Nanotubes—Potential Catalysts of Water Photolysis

Аннотация

The band structures of (15, 10), (21, 0), (16, 8), (18, 6), and (12, 12) WS₂ nanotubes of various chirality and diameter have been calculated by the linearized augmented cylindrical wave method in order to elucidate the extent to which they meet the requirement for sunlight water splitting catalysts. It is expected that the introduction of impurities and structural defects should increase the activity of the photocatalyst as compared with perfect tubes.