Presentation Details
| Combining computational screening and experiment to discover defect-tolerant semiconductors for thin-film photovoltaics Zhenkun Yuan1, 2, Muhammad R.Hasan3, Gideon Kassa1, Genevieve Amobi3, Shaham Quadir4, Smitakshi Goswami1, Andrew Pike1, Guillermo L.Esparza5, Sita Dugu4, Andriy Zakutayev4, David P.Fenning5, Obadiah G.Reid4, 6, Sage Bauers4, Jifeng Liu1, Kirill Kovnir3, 7, Geoffroy Hautier1, 2. 1Rice University, Houston, TX, USA.2Dartmouth College, Hanover, NH, USA.3Iowa State University, Ames, IA, USA.4National Laboratory of the Rockies, Golden, CO, USA.5University of California San Diego, La Jolla, CA, USA.6University of Colorado Boulder, Boulder, CO, USA.7Ames National Laboratory, Ames, IA, USA |
Abstract
Defect tolerance has emerged as a critical factor in assessing the photovoltaic potential of new solar absorbers. Here, we introduce our approach that combines high-throughput computational screening with follow-up experimental validation to search for defect-tolerant absorbers. Specifically, our screening includes not only bulk properties (e.g., band gap) but also intrinsic defects, targeting candidate materials in which intrinsic defects will not cause strong nonradiative recombination. For the predicted promising candidates, we synthesize samples and perform optoelectronic characterization that can quantitatively assess the defect tolerance, including photoluminescence (PL) and carrier lifetime measurements. Applying this approach to 40,000 inorganic compounds, we have identified Zintl phosphide BaCd2P2 as a new thin-film absorber with an adequate band gap, favorable defect properties, bright PL, and carrier lifetimes exceeding 100 ns. Subsequently, our focused study of phosphides has identified ZnP2 as another promising thin-film absorber with exceptionally long carrier lifetimes, up to 1 μs in as-grown crystals. These findings demonstrate the effectiveness of our approach in accelerating the discovery of novel solar absorbers.
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No part of this publication may be reproduced, distributed, or transmitted in any form or by any means, including photocopying, recording, or other electronic or mechanical methods, without the prior written permission of the author.