DFT calculations of carrier-trapping effects on atomic structures of 30° partial dislocation cores in zincblende II-VI group zinc compounds

It was experimentally reported that II-VI group inorganic semiconductor crystals become harder and brittle by external light illumination. In order to reveal essential factors of the light illumination effect, systematic $\mathrm{GGA}+U$ calculations are performed for 30\ifmmode^\circ\else\textdegree\fi{} partial dislocations in ZnSe and ZnTe, and the obtained results are discussed together with those for ZnS reported previously. It is found in these three crystal systems that the cores of pristine partial dislocations have unreconstructed atomic structures whereas their cores undergo atomic reconstruction energetically more favorably by trapping excess carriers. Such carrier trapping and atomic reconstruction of the dislocation cores are ascribed to the presence of excess electrostatic potentials at the cores due to ionic bonding characters of the host crystals. The dislocation core reconstructions decrease potential energies of the partial dislocations and can in turn increase Peierls-potential barriers for dislocation glide, corresponding to the observed hardening and brittleness by light illumination. The energy gains due to the dislocation-core reconstructions also depend on energy positions of the defect-induced levels that appear within the band gaps.