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Conformational Gap Control in CsTaS3
Maarten G Goesten1,2, Yi Xia3, Ulrich Aschauer4
1Centre for Integrated Materials Research (iMAT), Department of Chemistry, Aarhus University, Langelandsgade 140, 8000 Aarhus, Denmark.
Journal of the American Chemical Society
|February 17, 2022
Summary
Cesium tantalum trisulfide (CsTaS3) exhibits a tunable band gap suitable for solar cells, driven by Jahn-Teller distortions. Its complex polymorphic structures offer potent visible light absorption for photovoltaic applications.
Area of Science:
- Materials Science
- Solid-State Physics
- Computational Chemistry
Background:
- Orbital energies and crystal symmetry suggest CsTaS3's potential for solar cell applications.
- Understanding the structure-property relationship is crucial for optimizing photovoltaic materials.
Purpose of the Study:
- To investigate the intricate relationship between the structure and optical properties of CsTaS3.
- To determine the suitability of CsTaS3 for solar cell photovoltaics through advanced computational methods.
Main Methods:
- Combined chemical theory with sophisticated calculations.
- Utilized compressive sensing lattice dynamics to compute anharmonic interatomic force constants.
- Employed the GW-Bethe-Salpeter approach for band gap and absorption prediction.
Main Results:
- Identified a second-order Jahn-Teller (JT) distortion influencing the band gap.
- Predicted a JT metal-to-semiconductor transition below 1000 K.
- Discovered 204 distinct conformations with band gaps within 30 meV/Ta, leading to tunable optical properties.
- Predicted a 1.3-1.4 eV band gap and potent visible light absorption.
Conclusions:
- CsTaS3's optical properties are governed by a polymorphic ensemble of gapped conformations.
- The material's tunable band gap and strong absorption make it a promising candidate for solar cell photovoltaics.
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