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.