2016/09/27 by Ju‐Song Yu, Hua Lin, Yu, Jusong +5
Engineering · Materials Science · #Chalcogenide Semiconductor Thin Films #Crystal Structures and Properties #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Solid-state spectroscopy and crystallography
paper · pdf · doi:10.48550/arxiv.1609.08243
openalex publication_date 2016/09/27 · openalex created_date 2016/10/07 · openalex updated_date 2026/07/28
In order to explain the reason that all the sythesised \ceAX2MQ6 chalcogenides compounds are phase-matching while isomorphic chalcogenides compounds \ceAX4M5Q12 are not phase-matched materials. The linear optical property birefringence and non-linear optical property of R3 space group crystals \ceAX2MQ6 have been calculated to compare with \ceAX4M5Q12. Their Electron Localization Function(ELF) was calculated to show that the acentricity of the bonds on sp3 hybridization \ceQ2- ions is the main origin of optical anisotropy. To quantificat the acentricity, a geometric parameter dihedral angle between tetrahedral undersides and xy-planes was defined. We find theoretically the birefringence depend on the defined geometric parameter and ion radius. This relation between birefringence and structure resonalbly explain the abnormal difference of birefringence of isostructural \ceAX2MQ6 and \ceAX4M5Q12 and useful for exploring new phase-matching IR-NLO crystals.