Stabilization of Rocksalt CdSe at Atmospheric Pressures via Pseudomorphic Growth

We analyze an approach toward stabilizing high-pressure rocksalt (RS) CdSe phases at atmospheric pressures using a ZnS core–CdSe shell1–ZnS shell2 architecture. The approach exploits the lattice mismatch between ZnS core and CdSe shell1, which generates bulk stress in the CdSe shell1 in wurtzite structure, thus driving the transition of wurtzite shell1 to RS shell1 to release the stress from the system, leading to the stabilization of the CdSe RS phase.

Density functional computations suggest that a coherent interface between ZnS/CdSe and the sufficiently large unstrained ZnS core is an important ingredient for this synthetic strategy.