Structure-property relationships and DFT studies of three quaternary chalcogenides: BaCeCuSe3, BaCeAgS3, and BaCeAgSe3

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

“…12,13 In the Ce-based selenide, the CeSe 6 and CuSe 4 polyhedra produce parallel 2D layers, separated by alternate dimeric 2D ribbons, formed from BaSe 7 monocapped trogonal prisms and 1D free channels. 7,13 Considering the corresponding structure field map, all the known quaternary chalcogenides BaRECuCh 4, 11, 14, and 16]) can be placed into three groups (Figure 3). Notably, the larger chalcogen provokes the earlier changes of a space group from Pnma to Cmcm in the corresponding series.…”

“…1−8 According to the density functional theory (DFT)-based calculations, quaternary barium selenides should have high energy conversion efficiency with a highquality factor. 2,3 Indeed, recent studies of the thermoelectric properties of layered chalcogenides BaScCuTe 3 , 4 BaCeCuS 3 8 and BaCeCuSe 3 7 show promising solar energy conversion efficiency. As such, BaRECuCh 3 (RE = rare earth element, Ch = S, Se and Te) are used as materials for a photoanode in solar cells based on TiO 2 /CdS.…”

“…As such, BaRECuCh 3 (RE = rare earth element, Ch = S, Se and Te) are used as materials for a photoanode in solar cells based on TiO 2 /CdS. 4,7,8 They improve charge separation and reduce the recombination of electrons and holes at the interface between the photoanode and electrolyte. When used as hole transport materials in a solar cell, barium chalcogenides increase the efficiency of a solar cell by 9.8− 45% 4,7,8 in comparison to a cell without barium chalcogenide.…”

“…4 In addition, BaRECuCh 3 are semiconductors with a wide band gap 6,15 and can be used for deep-sea solar cells. 6,19 While sulfides BaRECuS 3 have been fully studied, 6,12,13,16 the selenide derivatives are known only for RE = La, 12,13 Ce, 7 Sm, 18 Gd, 15 Er, 13 Sc 4 and Y. 17 With all this in mind and to complement the BaRECuSe 3 series, we have directed our attention to the synthesis of quaternary barium-based chalcogenides with RE = Y, Nd, Gd, Tb, Dy, Ho, Er, Tm, Yb and Lu from a composition of complex oxides as well as unveiling their crystal structures and optical properties.…”

“…Complex Cu-based chalcogenides have become promising and intriguing thin-film absorbers in solar cell structures and thermoelectric devices. − According to the density functional theory (DFT)-based calculations, quaternary barium selenides should have high energy conversion efficiency with a high-quality factor. , Indeed, recent studies of the thermoelectric properties of layered chalcogenides BaScCuTe 3 , BaCeCuS 3 and BaCeCuSe 3 show promising solar energy conversion efficiency. As such, BaRECuCh 3 (RE = rare earth element, Ch = S, Se and Te) are used as materials for a photoanode in solar cells based on TiO 2 /CdS. ,, They improve charge separation and reduce the recombination of electrons and holes at the interface between the photoanode and electrolyte. When used as hole transport materials in a solar cell, barium chalcogenides increase the efficiency of a solar cell by 9.8–45% ,, in comparison to a cell without barium chalcogenide.…”