Why Do Colloidal Wurtzite Semiconductor Nanoplatelets Have an Atomically Uniform Thickness of Eight Monolayers?

Abstract

Herein we employed a first-principles method based on density functional theory to investigate the surface energy and growth kinetics of wurtzite nanoplatelets to elucidate why nanoplatelets exhibit a uniform thickness of eight monolayers. We synthesized a series of wurtzite nanoplatelets (ZnSe, ZnS, ZnTe, and CdSe) with an atomically uniform thickness of eight monolayers. As a representative example, the growth mechanism of 1.39 nm thick (eight monolayers) wurtzite ZnSe nanoplatelets was studied to substantiate the proposed growth kinetics. The results show that the growth of the seventh and eighth layers along the [112 0] direction of 0.99 nm (six monolayers) ZnSe magic-size nanoclusters is accessible, whereas the growth of the ninth layer is unlikely to occur because the formation energy is large. This work not only gives insights into the synthesis of atomically uniform thick wurtzite semiconductor nanoplatelets but also opens up new avenues to their applications in light-emitting diodes, catalysis, detectors, and lasers.