2016/08/06 by Farah Marsusi, Marsusi, Farah, Mohammad Hassan Khodabandeh +1
Engineering · #Chalcogenide Semiconductor Thin Films #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)
paper · pdf · doi:10.48550/arxiv.1608.02105
openalex publication_date 2016/08/06 · openalex created_date 2016/09/23 · openalex updated_date 2026/07/28
Unusual optoelectronic properties of diamondoids produce some discrepancies between experiments and the outstanding many-body calculation outputs. Therefore, many theoretical efforts are attracted to resolve these inconsistencies. Here first, by combining time-dependent density functional theory (TD-DFT) and Franck-Condon (FC) approximation, the effect of electron-phonon (e-ph) interaction on the optical gap (OG) of the smallest diamondoids and one of its derivatives is studied. Then, the surface effects on the e-ph coupling and the optical properties of these structures in a comparative manner are considered. We show that the collective motion of carbons modifies the previous OG of adamantane predicted by TD-DFT technique. The introduction of this effect can also fully explain the overestimated gap predicted by the diffusion quantum Monte-Carlo (DMC) method. In addition, we show that the chemistry of the surface is another noticeable effect that can influence the OG renormalization and the spectral lineshape of the system.