First principles study on the surface- and orientation-dependent electronic structure of a WO3 nanowire

The effects of the surface and orientation of a WOnanowire on the electronic structure are investigated by using first principles calculation based on density functional theory(DFT).The surface of the WO3 nanowire was terminated by a bare or hydrogenated oxygen monolayer or bare WOplane,and the[010]- and[001]-oriented nanowires with different sizes were introduced into the theoretical calculation to further study the dependence of electronic band structure on the wire size and orientation.The calculated results reveal that the surface structure, wire size and orientation have significant effects on the electronic band structure,bandgap,and density of states (DOS) of the WOnanowire.The optimized WOnanowire with different surface structures showed a markedly dissimilar band structure due to the different electronic states near the Fermi level,and the O-terminated[001] WOnanowire with hydrogenation can exhibit a reasonable indirect bandgap of 2.340 eV due to the quantum confinement effect,which is 0.257 eV wider than bulk WO.Besides,the bandgap change is also related to the orientation-resulted surface reconstructed structure as well as wire size.