Accelerated discovery of a large family of quaternary chalcogenides with very low lattice thermal conductivity

K Pal, Y Xia, J Shen, J He, Y Luo… - npj Computational …, 2021 - nature.com
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) …

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

O Shahid, AK Ray, S Yadav, M Deepa… - Materials Research …, 2023 - Elsevier
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 …

Syntheses of five new layered quaternary chalcogenides SrScCuSe 3, SrScCuTe 3, BaScCuSe 3, BaScCuTe 3, and BaScAgTe 3: Crystal structures, thermoelectric …

M Ishtiyak, S Jana, R Karthikeyan, M Ramesh… - Inorganic Chemistry …, 2021 - pubs.rsc.org
Copper/silver-containing chalcogenides have recently attracted significant interest for their
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

K Pal, CW Park, Y Xia, J Shen… - npj Computational …, 2022 - nature.com
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 …

Synthesis, crystal structure, DFT, and photovoltaic studies of BaCeCuS 3

O Shahid, S Yadav, D Maity, M Deepa… - New Journal of …, 2023 - pubs.rsc.org
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 …

ACuZrQ3 (A = Rb, Cs; Q = S, Se, Te): Direct Bandgap Semiconductors and Metals with Ultralow Thermal Conductivity

CC Laing, BE Weiss, K Pal, MA Quintero… - Chemistry of …, 2022 - ACS Publications
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 …

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 …

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 …

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 …

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) …