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

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Abstract
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-molecular-orbitals–lowest-unoccupied-molecular-orbitals states on the Si backbone, the effective masses, and the anisotropic optical conductivity are all clearly delineated. © 1996 The American Physical Society.