Influence of nuclear quantum effects on the electronic properties of amorphous carbon.

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-lik

SUBMITTER: Kundu A 

PROVIDER: S-EPMC9351473 | biostudies-literature | 2022 Aug

REPOSITORIES: biostudies-literature