Chemical Physics Letters, Vol.691, 82-86, 2018
A computational study on semiconducting Si-60, Si59Al and Si59P nanocages
We performed density functional theory based calculations on Si-60 cage and analyzed the effect the substitution of single Al or P atom. We have explored and compared various electronic properties of Si-60, Si59Al and Si59P cages. The density-of-state curves reveal that the substitution of Al (or P) creates additional energy level such that the frontier orbital gap is decreased, increasing its conductivity. The lower ionization energy of Si59Al and higher electron affinity of Si59P suggest the easy injection of holes and electrons, respectively. These findings clearly demonstrate that Si-nanoclusters mimic the properties of their bulk analogues. (C) 2017 Elsevier B.V. All rights reserved.