Strain-induced optical absorption properties of semiconductor nanocrystals

As comparable to the spherical nanocrystals, the nanocrystals with non-spherical shape have fascinating properties induced by a large fraction of under-coordinated atoms located at end parts, including edges, vertexes, and side facets. Herein, taking into account the shell-core configuration of semiconductor nanospheres, nanocubes, and nanorods, we investigate the self-equilibrium strain on optical absorption properties from the perspective of atomistic origin. It has been found that the band gap of nanocrystals exhibits a pronounced blueshift compared with that of the bulk counterpart, and further shown that the band gap of nanospheres is different from that of naoncubes and nanorods. Moreover, we demonstrate that the shape effects have weak influences on the absorption coefficient when the crystal size approaches to a threshold value that is much smaller than the exciton Bohr radius at short wavelengths. Remarkably, the nanocubes have the largest deformation potential compared to the nanorods and nanospheres at fixed strain. The physical origin can be ascribed to the self-equilibrium strain induced by end effects that changes the bonding identifies, which leads to the variations of cohesive energy and entire Hamiltonian of nanocrystals. Our theoretical predictions not only are consistent with the experimental measurements and simulations, but also indicate the possible method on tunable optical properties of semiconductor nanocrystals.