Pressure-induced conduction band convergence in the thermoelectric ternary chalcogenide CuBiS2

Literature Information

Publication Date 2018-12-13
DOI 10.1039/C8CP05818K
Impact Factor 3.676
Authors

Najebah M. Alsaleh, Elvis Shoko, Udo Schwingenschlögl


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Abstract

The electronic and thermoelectric properties of four ternary chalcogenides with space group Pnma, namely, Cu(Sb,Bi)(S,Se)2, are investigated up to 8 GPa hydrostatic pressure using density functional theory combined with semiclassical Boltzmann theory. The effects of the van der Waals interaction are included in all calculations, since these compounds have layered structures. They all have indirect band gaps that decrease monotonically with increasing hydrostatic pressure except for CuBiS2, for which an indirect–indirect band gap transition occurs around 3 GPa, leading to conduction band convergence with a concomitant 20% increase in the Seebeck coefficient. The enhanced Seebeck coefficient results from a complex interplay between multivalley and multiband effects as well as changes of the band effective masses, driven by hydrostatic pressure. Our results suggest that ongoing developments in high-pressure science may open new opportunities for the discovery of efficient thermoelectric materials.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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