Authors: M. Ahmed
Affilation: Newcastle University, United Kingdom
Pages: 556 - 559
Keywords: quantum dot, optical absorption, electronic structures
Functionalization of silicon surfaces at the nanoclusters size is a crucial step that can give a great opportunity to use them in an enormous range of applications, including optical sensing, biological fluorescence imaging and optoelectronic devices. This functionalization of silicon quantum dots is an effective way for protecting their surface against oxidation, as has been found that the surface oxidation of silicon quantumdots causes unwanted perturbation of optical properties, which has been a major barrier to their commercial application. Using density functional theory calculations which is implemented in AIMPRO code (ab initio modelling programe), light-absorption and luminescence processes are modelled at the quantum mechanical level. Optimized geometries and electronic structures of hydrogenated silicon quantum dots of 1 nm diameter attached to a diversity of chemical functional groups: alcohol, aldehyde, alkane, alkene, alkyne, arene, amid, amine, nitride, thiole, sufide, carboxylic acid, carbonic acid chloride, phosphoric acid, ferrocene and halogens functional groups.