Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity
The development of efficient thermal energy management devices such as thermoelectrics
and barrier coatings often relies on compounds having low lattice thermal conductivity (κ l) …
and barrier coatings often relies on compounds having low lattice thermal conductivity (κ l) …
Structure-property relationships and DFT studies of three quaternary chalcogenides: BaCeCuSe3, BaCeAgS3, and BaCeAgSe3
In this study, we present the syntheses of three chalcogenides, BaCeCuSe 3, BaCeAgS 3,
and BaCeAgSe 3, using the sealed-tube method. The single-crystal X-ray diffraction …
and BaCeAgSe 3, using the sealed-tube method. The single-crystal X-ray diffraction …
Syntheses of five new layered quaternary chalcogenides SrScCuSe 3, SrScCuTe 3, BaScCuSe 3, BaScCuTe 3, and BaScAgTe 3: Crystal structures, thermoelectric …
Copper/silver-containing chalcogenides have recently attracted significant interest for their
promising thermoelectric applications. In this article, we report the syntheses of five new …
promising thermoelectric applications. In this article, we report the syntheses of five new …
Scale-invariant machine-learning model accelerates the discovery of quaternary chalcogenides with ultralow lattice thermal conductivity
We design an advanced machine-learning (ML) model based on crystal graph convolutional
neural network that is insensitive to volumes (ie, scale) of the input crystal structures to …
neural network that is insensitive to volumes (ie, scale) of the input crystal structures to …
Synthesis, crystal structure, DFT, and photovoltaic studies of BaCeCuS 3
We report the synthesis of single crystals of the quaternary sulfide, BaCeCuS3, for the first
time by heating a polycrystalline sample of BaCeCuS3 with an excess of KCl flux inside a …
time by heating a polycrystalline sample of BaCeCuS3 with an excess of KCl flux inside a …
ACuZrQ3 (A = Rb, Cs; Q = S, Se, Te): Direct Bandgap Semiconductors and Metals with Ultralow Thermal Conductivity
ACuZrQ3 (A= Rb, Cs; Q= S, Se, Te) were synthesized as black platelet crystals. RbCuZrS3,
RbCuZrSe3, and CsCuZrS3 crystallize in the KCuZrSe3 structure type with space group …
RbCuZrSe3, and CsCuZrS3 crystallize in the KCuZrSe3 structure type with space group …
Quaternary Selenides EuLnCuSe3: Synthesis, Structures, Properties and In Silico Studies
MV Grigoriev, LA Solovyov, AV Ruseikina… - International Journal of …, 2022 - mdpi.com
In this work, we report on the synthesis, in-depth crystal structure studies as well as optical
and magnetic properties of newly synthesized heterometallic quaternary selenides of the …
and magnetic properties of newly synthesized heterometallic quaternary selenides of the …
Regularities of the property changes in the compounds EuLnCuS3 (Ln= La-Lu)
AV Ruseikina, VA Chernyshev, DA Velikanov… - Journal of Alloys and …, 2021 - Elsevier
This work contains the results of complex experimental research of the compounds
EuLnCuS 3 (Ln= La-Lu) enhanced by the DFT calculations. It is aimed at the data …
EuLnCuS 3 (Ln= La-Lu) enhanced by the DFT calculations. It is aimed at the data …
Synthesis, structural and spectroscopic properties of orthorhombic compounds BaLnCuS3 (Ln= Pr, Sm)
NO Azarapin, AS Aleksandrovsky, VV Atuchin… - Journal of Alloys and …, 2020 - Elsevier
Abstract Ternary sulfides BaPrCuS 3 and BaSmCuS 3 are first synthesized by the
sulphidation reaction of a mixture of related oxides and metal Cu in a flow of (CS 2, H 2 S) at …
sulphidation reaction of a mixture of related oxides and metal Cu in a flow of (CS 2, H 2 S) at …
Unravelling the rare-earth (RE) element-induced magnetic and optical properties in the structures of quaternary selenides SrRECuSe3
AV Ruseikina, MV Grigoriev, LA Solovyov… - Inorganic Chemistry …, 2023 - Elsevier
We report novel selenides SrRECuSe 3 (RE= Nd, Sm, Tb–Yb), which crystal structures
complete the series of the whole row of SrRECuSe 3 (RE= Sc, Y, La–Nd, Sm, Gd–Lu) …
complete the series of the whole row of SrRECuSe 3 (RE= Sc, Y, La–Nd, Sm, Gd–Lu) …