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

TL;DR

This paper demonstrates that zero-point atomic motion significantly influences the opto-electronic properties of diamond and trans-polyacetylene, challenging traditional band theory assumptions by revealing entangled electron-phonon states.

Contribution

It provides an ab initio analysis showing the impact of quantum atomic motion on electronic states, especially sub-gap states, in carbon-based materials.

Findings

Zero-point motion induces strong sub-gap states in diamond.

Entangled electron-phonon states affect the band structure of trans-polyacetylene.

Traditional band theory assumptions may be inadequate for nano-structures.

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.