Remarkable nonlinear optical response of excess electron compounds: Theoretically designed alkali-doped aziridine M-(C2NH5)n

Bo Li, Chao Xu, Xuan Xu*, Chaoyuan Zhu, Feng Long Gu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

15 Scopus citations

Abstract

Theoretically designed alkali-doped aziridine M-(C2NH5)n (M = Li, Na and K; n = 1, 2, 3, and 4) are investigated by density functional theory (DFT) and time-dependent TD-DFT. The interaction energies at optimized electronic structures indicate that alkali-doped aziridine are quite stable. The natural population analysis of charges on alkali atoms show that all positive and electronic transitions to LUMO orbitals are large, so that the designed compounds not only have electride features, but also have large flexible ligands. This leads to a high-performance nonlinear optical response (NLO) and this remarkable NLO response mainly comes from alkali atoms. By calculating the first hyperpolarizabilities for M-(C 2 NH 5 ) 4 with M@Calix[4]pyrrole for comparison, we demonstrate that enhancements of the NLO response of M-(C 2 NH 5 ) 4 are 10 to 100 times larger than those of M@Calix[4]pyrrole, and in particular, the largest first hyperpolarizability values of Na-(C 2 NH 5 ) 4 is up to 3.4 × 10 6 (a.u.).

Original languageEnglish
Pages (from-to)23951-23959
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume19
Issue number35
DOIs
StatePublished - 21 Sep 2017

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