Density functional studies of surface functionalization in semiconductor quantum dots

We present a first principles computational study of semiconductor nanoparticle quantum dots, focusing on the effects of attaching different molecules to their surfaces. Density functional theory is used to examine structural changes and and time‐dependent density‐functional is used for the optical absorption properties. We consider quantum dots composed of Si, Ge, and Sn and variously add the groups OH, NH2, and CH3 to their surfaces, observing the resulting changes in structure and absorption with respect to purely H‐terminated models.