Effect of the quantistic zero-point atomic motion on the opto-electronic properties of diamond and trans-polyacetylene

Details Effect of the quantistic zero-point atomic motion on the opto-electronic properties of diamond and trans-polyacetylene Effect of the quantistic zero-point atomic motion on the opto-electronic properties of diamond and trans-polyacetylene

2011-06-07

arxiv.org/abs/1106.1459v1

Physics

Condensed Matter

Mesoscale and Nanoscale Physics

Scientific paper

The quantistic zero-point motion of the carbon atoms is shown to induce strong effects on the opto-electronic properties of diamond and trans-polyacetylene, a conjugated polymer. By using an ab initio approach, we interpret the sub-gap states experimentally observed in diamond in terms of entangled electron-phonon states. These states also appear in trans-polyacetylene causing the formation of strong structures in the band-structure that even call into question the accuracy of the band theory. This imposes a critical revision of the results obtained for carbon-based nano-structures by assuming the atoms frozen in their equilibrium positions.

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