Journal
CHEMICAL PHYSICS LETTERS
Volume 822, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.cplett.2023.140496
Keywords
Phospho-sulfur system; Anionic groups; Birefringence; DFT investigation
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In this paper, the electronic structures, optical properties, and polarization of AlPS4 compounds were investigated. The results showed that all compounds had relatively large birefringence, which was related to the induced polarization under external electronic field. The tetragonal structures of AlS4 and PS4 contributed significantly to the birefringence and second harmonic generation response.
As an important infrared nonlinear optical compound, metal-sulfur compounds have been widely used in various advanced optical systems. In this paper, the electronic structures, optical properties, and polarization under different external electronic field of AlPS4 (I222, P222,P42c) compounds have been investigated using the first-principles method. The obtained results show that all these compounds have relatively large birefringence which are 0.256, 0.096, and 0.079@1064 nm, respectively. The relatively large birefringence has relation with the induced polarization under external electronic field rather than distorted polyhedron and spontaneous dipole moment. Both AlS4 and PS4 tetragonal give main contribution to the birefringence and second harmonic gen-eration response.
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