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.

Graphical abstractWe calculate hole capture dynamics of phenyl-capped thiophene (DPT) using direct ab-initio molecular dynamics (MD) method. The electron spin resonance (ESR) spectra calculated are well reproduced in available experimental ESR data. The direct ab-initio MD calculations showed that the twist angle of DPT vibrates periodically following a hole capture of DPT. The mechanism of hole capture was discussed.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights▶ We calculate hole capture dynamics of phenyl-capped thiophene(DPT). ▶ Direct ab-initio molecular dynamics (MD) method is applied. ▶ The electron spin resonance (ESR) spectra calculated are well reproduced in available experimental ESR data.