Intrinsic and complex defect engineering of quasi-one-dimensional ribbons for photovoltaics performance
Abstract
Sb2S3 has attracted great attention recently as a prospective solar cell absorber material. In this work, intrinsic defects, dopants, and their complexes in Sb2S3 are systematically investigated by using hybrid functional theory. VSb and VS are dominant native defects and pin the Fermi level near the midgap, which is consistent with the high resistivity observed experimentally. Both VSb and VS introduce deep levels inside the band gap, which can trap free carriers. Our calculated deep transition levels of VSb and SbS are consistent well with the results of the deep-level transient spectroscopy measurement. We further study dopants (including Cu, Ti, Zn, Br, and Cl) in Sb2S3 and find that Zn and Br/Cl are shallow acceptors and donors, respectively, which may be used to control the carrier and trap densities in Sb2S3. In addition, the defect complexes, i.e., Cu(Zn)Sb+VS and Cl(Br)S+VSb are also investigated. The interaction between the donor and acceptor defects makes the defect levels of complexes shallower and less detrimental to carrier transport.
- Authors:
-
[1];
[2]
- Beihang University, Beijing (China). Dept. of Physics
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Materials Science & Technology Division
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division; National Natural Science Foundation of China (NSFC)
- OSTI Identifier:
- 1819516
- Grant/Contract Number:
- AC05-00OR22725; 11604007
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 5; Journal Issue: 5; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
Citation Formats
Zhao, Rumeng, Yang, Xiuli, Shi, Hongliang, and Du, Mao-Hua. Intrinsic and complex defect engineering of quasi-one-dimensional ribbons Sb 2 S 3 for photovoltaics performance. United States: N. p., 2021.
Web. doi:10.1103/physrevmaterials.5.054605.
Zhao, Rumeng, Yang, Xiuli, Shi, Hongliang, & Du, Mao-Hua. Intrinsic and complex defect engineering of quasi-one-dimensional ribbons Sb 2 S 3 for photovoltaics performance. United States. https://doi.org/10.1103/physrevmaterials.5.054605
Zhao, Rumeng, Yang, Xiuli, Shi, Hongliang, and Du, Mao-Hua. Wed .
"Intrinsic and complex defect engineering of quasi-one-dimensional ribbons Sb 2 S 3 for photovoltaics performance". United States. https://doi.org/10.1103/physrevmaterials.5.054605. https://www.osti.gov/servlets/purl/1819516.
@article{osti_1819516,
title = {Intrinsic and complex defect engineering of quasi-one-dimensional ribbons Sb 2 S 3 for photovoltaics performance},
author = {Zhao, Rumeng and Yang, Xiuli and Shi, Hongliang and Du, Mao-Hua},
abstractNote = {Sb2S3 has attracted great attention recently as a prospective solar cell absorber material. In this work, intrinsic defects, dopants, and their complexes in Sb2S3 are systematically investigated by using hybrid functional theory. VSb and VS are dominant native defects and pin the Fermi level near the midgap, which is consistent with the high resistivity observed experimentally. Both VSb and VS introduce deep levels inside the band gap, which can trap free carriers. Our calculated deep transition levels of VSb and SbS are consistent well with the results of the deep-level transient spectroscopy measurement. We further study dopants (including Cu, Ti, Zn, Br, and Cl) in Sb2S3 and find that Zn and Br/Cl are shallow acceptors and donors, respectively, which may be used to control the carrier and trap densities in Sb2S3. In addition, the defect complexes, i.e., Cu(Zn)Sb+VS and Cl(Br)S+VSb are also investigated. The interaction between the donor and acceptor defects makes the defect levels of complexes shallower and less detrimental to carrier transport.},
doi = {10.1103/physrevmaterials.5.054605},
journal = {Physical Review Materials},
number = 5,
volume = 5,
place = {United States},
year = {Wed May 12 00:00:00 EDT 2021},
month = {Wed May 12 00:00:00 EDT 2021}
}
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