Structural and Electronic Properties of Si Nanostructures

摘要

The stability and electronic structure of a single monatomic Silicon nanowire has been studied using density functional theory. The Si nanowire undergoes two structural rearrangements when it undergoes compression, i.e., zigzag configurations. Cohesive energy and bond length of Si nanostructures (chains and monolayers) are examined by using Generalized geometry approximation and Local density approximation. The relation between low dimensional 1D structure (chain) to high dimensional 3D bulk Si is estimated.