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Exploring the PbS-Bi 2 S 3 series for next generation energy conversion materials

DOI: 10.1021/acs.chemmater.7b00628 DOI Help

Authors: Christopher N. Savory (University College London) , Alex M. Ganose (University College London; Diamond Light Source) , David O. Scanlon (University College London; Diamond Light Source)
Co-authored by industrial partner: No

Type: Journal Paper
Journal: Chemistry Of Materials

State: Published (Approved)
Published: May 2017

Abstract: As photovoltaics become an ever-more important part of the global energy economy, the search for inexpensive, earth-abundant solar absorbers has grown rapidly. The binary compounds PbS and Bi2S3 have both seen success in previous photovoltaic studies, however bulk PbS has a small band gap, restricting efficiency, and Bi2S3, while strongly absorbing, can be limited by its layered structure. The mixed PbS-Bi2S3 series has previously mostly enjoyed structural studies, and so in this article, we examine the electronic structure of the known members of this series using hybrid density functional theory. We find that the lead bismuth sulfides are able to retain optimal properties, such as low carrier effective masses and strong absorption, from both parent phases, with band gaps between 0.25 eV and 1.32 eV. PbBi2S4 emerges from our computational screening as a possible earth abundant solar absorber, with a predicted maximum effciency of 26% at a film thickness of 0.2 μm, while retaining 3D connectivity of lead and bismuth polyhedra.

Subject Areas: Chemistry, Materials, Energy

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Added On: 05/06/2017 09:27

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