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

Abstract

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.