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arXiv · 2106.01818

Ab initio molecular dynamics modelling of organic crystal electro-optical properties

Hovan Lee·Rui Hou·Ding Pan·Mostafa Shalaby·Cedric Weber
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Abstract

Molecular dynamics calculations were preformed on organic crystals 4-N,N-dimethylamino-4'-N'-methyl-stilbazolium tosylate (DAST) and 4-N,N-dimethylamino-4'-N'-methylstilbazolium 2,4,6-trimethylbenzenesulfonate (DSTMS). Vibrational modes of the structures were investigated to examine the single unit cell phononic contribution of the organic crystals to their terahertz generating capabilities. Linear optical properties were also calculated from snapshots of the molecular dynamics structures through Green-Kubo relations, and compared with experimental transmission.

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Hovan Lee, Rui Hou, Ding Pan, Mostafa Shalaby, Cedric Weber. 2021-06-03. Ab initio molecular dynamics modelling of organic crystal electro-optical properties. https://arxiv.org/abs/2106.01818

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