Nonlinear optical effects in two mercury cyanamide/guanidinium chlorides Hg3(NCN)2Cl2and Hg2(C(NH2)3)Cl5

Autor:	Xiaomeng Liu, Lkhamsuren Bayarjargal, Richard Dronskowski, Zili Ma, Wenyan Wang, Xianji Qiao, Zheshuai Lin, Alex J. Corkett
Rok vydání:	2021
Předmět:	Guanidinium chloride Materials science chemistry.chemical_element General Chemistry Crystal structure Electronic structure Chloride Mercury (element) Crystallography chemistry.chemical_compound Dipole chemistry Materials Chemistry medicine Polar Cyanamide medicine.drug
Zdroj:	Journal of Materials Chemistry C. 9:967-974
ISSN:	2050-7534 2050-7526
Popis:	Two solid-state mixed-anion mercury salts, mercury cyanamide chloride, Hg3(NCN)2Cl2, and mercury guanidinium chloride, Hg2(C(NH2)3)Cl5, were synthesized in phase-pure form, and their optical data were studied by means of UV-Vis measurements and electronic structure theory, revealing that both compounds exhibit direct band gap-transitions. Moreover, their second-harmonic generation effects were measured using powder samples, and the underlying mechanisms were elucidated by first-principles analyses. We demonstrate that the parallel arrangement of the NCN2− groups in the crystal structure of Hg3(NCN)2Cl2 enhances the superposition of dipole moments and produces a large nonlinear optical response. In comparison, the C(NH2)3+ groups in Hg2(C(NH2)3)Cl5 arrange in opposite polar orientations, which results only in a small SHG signal.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::380d1d2c9838c6321dd2128f27a5d380 https://doi.org/10.1039/d0tc04835f Zobrazit plný text záznamu