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. (C) 2012 Elsevier Ltd. All rights reserved.