Nanosize Structures and Energy Parameters of Doped Silicon Clusters Passivated by Hydrogen

Abstract

The paper considers the computer model of silicon clusters doped with boron and phosphorus, and the effect of hydrogen on their structure and energy parameters. While calculating nanostructure formation, the model assumes hydrogenated Si29 clusters with substitution of a matrice atom with B and P impurities and insertion of one or some hydrogen atoms. Nanostructured defect complexes of Si-P-H or Si-B-H are suggested to be formed under hudrogen insertion, with their stability depending on the hydrogen atom number and the dopant type. Computer modelling and optimization calculations were carried out in the frame of nonempyrical modelling methods for structure and properties of multiparticle systems - ORCA under the approximation of local electron state density.