Hole capture dynamics of phenyl-capped thiophene: Direct ab-initio molecular dynamics study

Hole capture dynamics of phenyl-capped thiophene (DPT) have been investigated by means of density functional theory (DFT) and direct ab-initio molecular dynamics (AIMD) calculations. DPT has been utilized as a part of organic solar cells. The direct AIMD calculations showed that the twist angle of DPT vibrates periodically after hole capture.