Influence of defects and dopants on the photovoltaic performance of Bi2S3: First-principles insights
Abstract
Bi2S3 has attracted extensive attention recently as a light-absorber, sensitizer or electron acceptor material in various solar cells. Using first-principles calculations, we find that the photovoltaic efficiency of Bi2S3 solar cells is limited by its intrinsic point defects, i.e., both S vacancy and S interstitial can have high concentration and produce deep defect levels in the bandgap, leading to non-radiative recombination of electron–hole carriers and reduced minority carrier lifetime. Unexpectedly most of the intrinsic defects in Bi2S3, including even the S interstitial, act as donor defects, explaining the observed n-type conductivity and also causing the high p-type conductivity impossible thermodynamically. Doping in Bi2S3 by a series of extrinsic elements is studied, showing that most of the dopant elements such as Cu, Br and Cl make the material even more n-type and only Pb doping makes it weakly p-type. Based on this, we propose that the surface region of n-type Bi2S3 nanocrystals in p-PbS/n-Bi2S3 nano-heterojunction solar cells may be type-inverted into p-type due to Pb doping, with a buried p–n junction formed in the Bi2S3 nanocrystals, which provides a new explanation to the longer carrier lifetime and higher efficiency. Lastly, considering the relatively low conduction band and high n-type conductivity, wemore »
- Authors:
-
[1];
[2];
[1];
[1];
[3]
- East China Normal Univ., Shanghai (China)
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- East China Normal Univ., Shanghai (China); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Publication Date:
- Research Org.:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 1351779
- Grant/Contract Number:
- AC05-00OR22725
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Journal of Materials Chemistry. A
- Additional Journal Information:
- Journal Volume: 5; Journal Issue: 13; Journal ID: ISSN 2050-7488
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE
Citation Formats
Han, Dan, Du, Mao -Hua, Dai, Chen -Min, Sun, Deyan, and Chen, Shiyou. Influence of defects and dopants on the photovoltaic performance of Bi2S3: First-principles insights. United States: N. p., 2017.
Web. doi:10.1039/C6TA10377D.
Han, Dan, Du, Mao -Hua, Dai, Chen -Min, Sun, Deyan, & Chen, Shiyou. Influence of defects and dopants on the photovoltaic performance of Bi2S3: First-principles insights. United States. https://doi.org/10.1039/C6TA10377D
Han, Dan, Du, Mao -Hua, Dai, Chen -Min, Sun, Deyan, and Chen, Shiyou. Thu .
"Influence of defects and dopants on the photovoltaic performance of Bi2S3: First-principles insights". United States. https://doi.org/10.1039/C6TA10377D. https://www.osti.gov/servlets/purl/1351779.
@article{osti_1351779,
title = {Influence of defects and dopants on the photovoltaic performance of Bi2S3: First-principles insights},
author = {Han, Dan and Du, Mao -Hua and Dai, Chen -Min and Sun, Deyan and Chen, Shiyou},
abstractNote = {Bi2S3 has attracted extensive attention recently as a light-absorber, sensitizer or electron acceptor material in various solar cells. Using first-principles calculations, we find that the photovoltaic efficiency of Bi2S3 solar cells is limited by its intrinsic point defects, i.e., both S vacancy and S interstitial can have high concentration and produce deep defect levels in the bandgap, leading to non-radiative recombination of electron–hole carriers and reduced minority carrier lifetime. Unexpectedly most of the intrinsic defects in Bi2S3, including even the S interstitial, act as donor defects, explaining the observed n-type conductivity and also causing the high p-type conductivity impossible thermodynamically. Doping in Bi2S3 by a series of extrinsic elements is studied, showing that most of the dopant elements such as Cu, Br and Cl make the material even more n-type and only Pb doping makes it weakly p-type. Based on this, we propose that the surface region of n-type Bi2S3 nanocrystals in p-PbS/n-Bi2S3 nano-heterojunction solar cells may be type-inverted into p-type due to Pb doping, with a buried p–n junction formed in the Bi2S3 nanocrystals, which provides a new explanation to the longer carrier lifetime and higher efficiency. Lastly, considering the relatively low conduction band and high n-type conductivity, we predict that Cu, Br and Cl doped Bi2S3 may be an ideal n-type electron acceptor or counter electrode material, while the performance of Bi2S3 as a light-absorber or sensitizer material is intrinsically limited.},
doi = {10.1039/C6TA10377D},
journal = {Journal of Materials Chemistry. A},
number = 13,
volume = 5,
place = {United States},
year = {2017},
month = {2}
}
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