Fig. 4: X-ray diffraction (XRD) and molecular dynamics (MD) of varying CsPbBr3 nanocrystal sizes.
From: Non-monotonic size-dependent exciton radiative lifetime in CsPbBr3 nanocrystals
a XRD patterns illustrating the transition from cubic to orthorhombic symmetry. b a composite order parameter that assesses the degree of crystal phase computed from MD simulation trajectories under ambient conditions in reference to a perfect cubic and orthorhombic symmetry, where 0 indicates a cubic and 1 means an orthorhombic symmetry. Error bars denote the variance of the order parameter due to fluctuations in 100 sampled geometries over the simulation. The order parameter results align with XRD patterns, confirming the size-dependent phase transition from being cubic in small nanocrystals to orthorhombic in larger nanocrystals.
