Ab initio studies on silicon compounds. 2. On the gauche structure of the parent polysilane

Hiroyuki Teramae, Kyozaburo Takeda

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Abstract

Ab initio crystal orbital calculations are performed on the electronic structures of the parent polysilane. The authors examine the analysis of the energy band structure and the rotational potential in terms of the trans-gauche conformational transitions. It is found that the trans conformer is the ground state of the polysilane. The gauche-polysilane (GP) is 0.15 kcal/mol per SiH2 unit above the trans-polysilane (TP). TP has a smaller band gap, lower ionization potential and greater electron delocalization than GP. The effective mass of the hole at the valence band edge is ultimately greater in GP than in TP. All our calculated results suggest that the conservation of near trans conformation is important in the improvement of the semiconductor characteristics of polysilanes.

Original languageEnglish
Pages (from-to)1281-1285
Number of pages5
JournalJournal of the American Chemical Society
Volume111
Issue number4
Publication statusPublished - 1989 Jan 1
Externally publishedYes

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ASJC Scopus subject areas

  • Chemistry(all)

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