First-principles investigation of the optical properties of crystalline poly(di-n-hexylsilane)

The optical properties of poly(di-n-hexylsilane) are studied by first-principles local-density calculations based on the crystal structure recently determined by x-ray diffraction. The one-dimensional nature of the band, the orbital composition of the states. the charge distribution of the highest-occupied-moIecular-orbitals-lowest-unoccupied-molecular-orbitals states on the Si backbone, the effective masses, and the anisotropic optical conductivity are all clearly delineated.