Synthesis, structure and properties of the novel quaternary selenide BaSmCuSe3: Experimental and theoretical insights

Elucidating a Series of the Quaternary Selenides BaRECuSe3 with a Rich Library of Optical Properties

“…For BaRECuSe 3 , as mentioned above, the change of a space group is observed on the Ce/Nd boundary (Figure ). Thus, an increase in the radius of the M 2+ cation or the radius of the chalcogenide anion Ch 2– , while keeping the rest of the composition unchanged, leads to an earlier formation of a symmetric structure ( Cmcm symmetry) in MRECuCh 3 (M = Eu, Sr and Ba; Ch = S, Se and Te). ,− ,− ,− …”

“…Top: A structure field map of BaRECuCh 3 (Ch = S, circle [refs , , , and ]; Se = square [refs , , and − and this work]; Te = triangle [refs , , , , and ]). Bottom: A structure field map of MRECuSe 3 (M = Eu, circle [refs and ]; Sr = square [refs , , and ]; Ba = triangle [refs , , and − and this work]).…”

“…Considering the corresponding structure field map, all the known quaternary chalcogenides BaRECuCh 3 (Ch = S [refs , , and ], Se [refs , , and − and this work] and Te [refs , , , , and ]) can be placed into three groups (Figure ). Notably, the larger chalcogen provokes the earlier changes of a space group from Pnma to Cmcm in the corresponding series.…”

“…Top: A structure field map of BaRECuCh 3 (Ch = S, circle [refs , , , and ]; Se = square [refs , , and − and this work]; Te = triangle [refs , , , , and ]). Bottom: A structure field map of MRECuSe 3 (M = Eu, circle [refs and ]; Sr = square [refs , , and ]; Ba = triangle [refs , , and − and this work]). Color code: BaLaCuS 3 structure type = blue, Ba 2 MnS 3 structure type = green, Eu 2 CuS 3 structure type = red and KZrCuS 3 structure type = black.…”

“…With a recent focus on photonic technologies, a great interest has arisen in noncentrosymmetric tetrahedral chalcogenide materials, which may have superior properties compared to well-known oxide analogues in the field of NLO. In the structures of BaRECuCh 3 , a tetrahedral structural motif is clearly visible, namely, one-dimensional [CuCh 3 ] 5– chains consisting of distorted tetrahedra connected by common vertices. ,− ,− The chains are separated from each other by rare earth and barium atoms . In addition, BaRECuCh 3 are semiconductors with a wide band gap , and can be used for deep-sea solar cells. , While sulfides BaRECuS 3 have been fully studied, ,,, the selenide derivatives are known only for RE = La, , Ce, Sm, Gd, Er, Sc and Y …”