The Origin of Photoplasticity in ZnS

Abstract

ZnS is a brittle material but shows extraordinary plasticity during mechanical tests performed in complete darkness. This phenomenon is known as the photoplastic effect, whose underlying mechanisms have long been unclear. We study the impact of light, via photoexcited charge carriers, on the dislocation core structure and mobility using first-principles calculations. We calculate the core structure and the charge-dependent Peierls barriers of the glide set of Shockley partial dislocations in ZnS. Our findings reveal that locally charged dislocations capture excess carriers in the system, leading to core reconstructions that alter the Peierls barrier, resulting in higher barriers and lower mobility for these dislocations. This altered and asymmetric mobility, depending on dislocation character (edge or mixed) and local stoichiometry (Zn or S rich), is responsible for the brittle behavior of ZnS under light exposure and will be reversed in complete darkness.