Structural phase transformation from wurtzite to zinc-blende in uncapped CdS nanoparticles

The kinetics of a first order solid–solid structural phase transformation in uncapped CdS nanocrystals has been investigated by powder x-ray diffraction. The x-ray diffraction measurements reveal that all uncapped CdS nanoparticles kept in different thermodynamic conditions like pressure and temperature undergo a structural phase transformation from wurtzite toward zinc-blende structure. The rate of transformation is higher when it is under influence of low/high pressure at room temperature as compared to other thermodynamic conditions. The total energy per atom calculated from ab-initio full-potential linearized augmented plane wave method also corroborates the validity of our experimental results.

► First order solid–solid structural phase transformation in uncapped CdS nanocrystals. ► Structural phase transformation from wurtzite toward zinc-blende structure. ► X-ray diffraction measurements are performed on different phases of CdS nanoparticles. ► Total energy per atom calculation from ab-initio FP-LAPW method.