Ab Initio Calculation Of Optical Absorption And Optical Gap Of Silicon Nanocrystallites

The electronic and optical properties of hydrogenated silicon nanocrystals have beenrninvestigated both in the ground- and in an excited-state configuration, through differentrnab-initio techniques. The presence of an electron-hole pair leads to a strongrninterplay between the structural and optical properties of the system. The aim ofrnthis work was to investigate the optical properties of hydrogenated Si nanoclustersrn(H-Si-nc) that has recent experimental interest for photonic applications. The opticalrnabsorption spectra of small SinHm nanoclusters are computed using a linearrnresponse theory within the time-dependent local density approximation (TDLDA).rnThe TDLDA formalism allows the electronic screening and correlation effects, whichrndetermine exciton binding energies, to be naturally incorporated within an ab initiornframework. We examined that the calculated excitation energies and optical absorptionrngaps to be in good agreement with experiment

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