Energy-band structure of chainlike polysilane<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mo>(</mml:mo><mml:mi mathvariant="normal">Si</mml:mi><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">H</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow><mml:mo>)</mml:mo></mml:mrow><mml:mrow><mml:mi>n</mml:mi></mml:mrow></mml:msub></mml:mrow></mml:math>alloys

Takeda, Kyozaburo; Matsumoto, Nobuo; Fukuchi, Mitsuru

doi:10.1103/physrevb.30.5871

Cited by 60 publications

(16 citation statements)

References 12 publications

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“…3. The measured optical bandgap is 3.1-3.2 eV for films deposited at a substrate temperature of -110'C, being in consistence with a theoretical value (3.1 eV) predicted for an ideal linear-chained polysilane [7].…”

Section: Optical Propertiessupporting

confidence: 54%

Wide-Gap Polysilane Produced by Plasma-Enhanced CVD at Cryogenic Temperatures

et al. 1992

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Polysilane thin films have been grown by the rf glow discharge decomposition of SiH 4 at substrate temperatures ranging from -84 to -110 0 C. The infrared absorption spectra have shown that polysilane chains (SiH 2 )n are predominantly incorporated in the matrix together with SiH 3 which terminates the chain. Also, the infrared absorption band at 2120-2140 cm-1 and a distinct Raman peak at -430 cm'1 indicates that fairly long chains (SiH 2 )n with n>11 are produced.Polysilane prepared at -110 0 C has an optical bandgap of about 3.

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Section: Optical Propertiessupporting

confidence: 54%

Wide-Gap Polysilane Produced by Plasma-Enhanced CVD at Cryogenic Temperatures

et al. 1992

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“…This implies that understanding of the energetics and the electronic and optical properties of the oligomers is fundamental to understand those properties in polysilanes. With the attention on oligomers as the ''chromophores'' in polysilane, semiempirical calculations with the Sandorfy C model Hamiltonian, 17,18 with MNDO 19 and ab initio 20 methods all concluded that the first absorption peak energy increases as the oligomer backbone becomes shorter. Semiempirical studies of oligosilane using MNDO for oligomers as long as 24 silicon atoms showed that the lowest lying optical absorption peak shifts to lower energy and then leveled off with oligomer length, much as given by the model Hamiltonian methods and observed experimentally.…”

Section: Introductionmentioning

confidence: 99%

“…Semiempirical studies of oligosilane using MNDO for oligomers as long as 24 silicon atoms showed that the lowest lying optical absorption peak shifts to lower energy and then leveled off with oligomer length, much as given by the model Hamiltonian methods and observed experimentally. 1,[17][18][19] Ab initio studies using the Hartree-Fock and the more accurate CI methods were done for very short parent oligosilanes. 21,22 The first absorption peak energy was found to decrease with increasing silicon backbone angle and increase as the oligomer torsional conformation changes from trans to gauche.…”

Section: Introductionmentioning

confidence: 99%

Theoretical studies of the electronic and optical properties of permethyl-oligosilanes

Liu¹,

Terakura²,

Abe³

et al. 1996

The Journal of Chemical Physics

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Atomic structure and selfconsistent electronic structure of periodic models of amorphous hydrogenated silicon AIP Conf.A systematic study was made on the optical absorption spectra of permethyl oligosilanes, CH 3 ͓CH 3 -Si-CH 3 ͔ N CH 3 , as a function of their backbone chain length from Nϭ2 to 16 by using first principles ͓density functional with local density approximation ͑LDA͔͒ electronic structure calculations. The general features of the calculated spectra agree with those of experimental measurements. Analysis of the nature of optical transition revealed the existence of two qualitative crossovers at chain lengths of Nϭ2 and around Nϭ10 and 12. The first one is associated with the molecular orbitals giving rise to the first ultraviolet absorption peak, while the second one is associated with the crossover from ''molecular'' to ''polymeric'' as the oligomers become larger. The broadening of the first absorption peaks is estimated by the vibration modes and electronic relaxation energies in the oligomers. Comparison with calculated results by a model Hamiltonian based on the Sandorfy C model is made and the relative merit of semiempirical and LDA calculations is discussed.

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“…12 Polysilane is a quasi one-dimensional semiconducting polymer whose basis is a conjugation, 13,14 and which has a direct type band structure with a band gap energy of more than 5.0 eV. 15 Since a low dimensional semiconductor such as polysilane has a large exciton binding energy of about 1.0-1.5 eV, the exciton level is usually observed as a sharp absorption band in the ultraviolet ͑UV͒ region between 300 and 400 nm.…”

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confidence: 99%