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-molecular-orbitals–lowestunoccupied-molecular-orbitals states on the Si backbone, the effective masses, and the anisotropic optical conductivity are all clearly delineated. @S0163-1829~96!04543-2#