BaM2As2S6 (M = Cd, Hg): Synthesis, crystal structure, optical and electronic properties

Add time:08/21/2019    Source:sciencedirect.com

The first two members in the quaternary A/M/M’/Q system (A = alkaline-earth metals; M = group 12 elements; M’ = group 15 elements; Q = chalcogen), namely, the BaCd2As2S6 and BaHg2As2S6 sulfides, were synthesized via solid-state reactions. These isostructural compounds exhibit a new connectivity type in space group Cmca. In the structure, the As atoms adopt trigonal-pyramidal AsS3 coordination owing to the stereochemically active 4s2 lone pair, while M (M = Cd, Hg) atoms are connected with four S atoms to form seesaw-like MS4 units. The MS4 units are linked by sharing corner to form infinite 1 ∞[MS3] chains along the a axis, which are connected by AsS3 trigonal-pyramids alternately on either side to form an interesting two-dimensional 2 ∞[M2As2S6] layers. The optical direct band gap of BaCd2As2S6 was measured to be 2.60 eV. Interestingly, electronic structure calculations demonstrate the crucial role of AsS3, especially 4s lone pairs on As3+, in determining optical transitions of title compounds.

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