First principles computational study of wurtzite CdTe nanowires

Abstract

An ab initio computational study was performed for wurtzite [0001] CdTe nanowires enclosed by $$(10\bar{1}0)$$ surface facets over a range of diameters and cross-sectional topologies. Calculations show that hexagonal nanowires are highly stable, possessing a large electronic band gap and a band structure without dispersionless states in the gap. Passivation of the dangling bonds for the largest hexagonal nanowire was found to have a minimal effect on the electronic structure, resulting in only a 0.05 eV increase in the band gap over the unpassivated nanowire.