@article{TEXTUAL,
      recid = {5199},
      author = {Kundu, Arpan and Song, Yunxiang and Galli, Giulia},
      title = {Influence of nuclear quantum effects on the electronic  properties of amorphous carbon},
      journal = {PNAS},
      address = {2022-07-15},
      number = {TEXTUAL},
      abstract = {We carry out quantum simulations to study the physical  properties of diamond-like amorphous carbon by coupling  first-principles molecular dynamics with a quantum  thermostat, and we analyze multiple samples representative  of different defective sites present in the disordered  network. We show that quantum vibronic coupling is critical  in determining the electronic properties of the system, in  particular its electronic and mobility gaps, while it has a  moderate influence on the structural properties. We find  that despite localized electronic states near the Fermi  level, the quantum nature of the nuclear motion leads to a  renormalization of the electronic gap surprisingly similar  to that found in crystalline diamond. We also discuss the  notable influence of nuclear quantum effects on band-like  and variable-hopping mechanisms contributing to electrical  conduction. Our calculations indicate that methods often  used to evaluate electron–phonon coupling in ordered solids  are inaccurate to study the electronic and transport  properties of amorphous semiconductors composed of light  atoms.},
      url = {http://knowledge.uchicago.edu/record/5199},
}