Modulating the optical and electronic properties of highly symmetric Si quantum dots

The optical and electronic properties of quantum dots are critically influenced by the electronic states around the last occupied first empty levels. Using density functional theory calculations we show three alternative ways to alter the optical response of highly stable, highly symmetric hydrogen-terminated fullerene and polycrystalline Si quantum dots: small shape changes, applied uniaxial strain and exohedral doping. The demonstrated effectiveness renders symmetry lowering, the common theme of these processes, as a promising concept for deliberately adjusting optical response.