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Title: Photovoltaic Properties of Two-Dimensional (CH3NH3)2Pb(SCN)2I2 Perovskite: A Combined Experimental and Density Functional Theory Study

Abstract

We explore the photovoltaic-relevant properties of the two-dimensional 2D MA2Pb(SCN)2I2 (where MA = CH3NH3+) perovskite using a combination of materials synthesis, characterization and density-functional theory calculation. We show that the electronic properties of MA2Pb(SCN)2I2 are significantly different from those previously reported in literature. The layered perovskite with mixed-anions exhibits an indirect bandgap of about ~2.04 eV, with a slightly larger direct bandgap of about 2.11 eV, in contrast to the previously reported bandgap of ~1.57 eV. The carriers (both electrons and holes) are also found to be confined within the 2D layers. Our results suggest that the 2D MA2Pb(SCN)2I2 perovskite may not be among the most promising absorbers for efficient single-junction solar cell applications. However, use as an absorber for the top cell of a tandem solar cell may still be a possibility, if films are grown with the 2D layers aligned perpendicular to the substrates.

Authors:
 [1];  [2];  [3];  [3];  [4];  [1];  [1];  [1];  [1];  [5];  [3];  [1]
  1. Univ. of Toledo, OH (United States). Wright Center for Photovoltaics Innovation and Commercialization (PVIC)
  2. Univ. of Toledo, OH (United States). Wright Center for Photovoltaics Innovation and Commercialization (PVIC); Wuhan Univ., Wuhan (China). School of Physics and Technology, Center for Electron Microscopy, MOE Key Lab. of Artificial Micro- and Nano-structures, and Institute for Advanced Studies
  3. Duke Univ., Durham, NC (United States). Dept. of Mechanical Engineering and Materials Science, and Dept. of Chemistry
  4. Univ. of Toledo, OH (United States). Wright Center for Photovoltaics Innovation and Commercialization (PVIC); Wuhan Univ., Wuhan (China). School of Physics and Technology, Center for Electron Microscopy, MOE Key Lab. of Artificial Micro- and Nano-structures, and Institute for Advanced Studies
  5. Wuhan Univ., Wuhan (China). School of Physics and Technology, Center for Electron Microscopy, MOE Key Lab. of Artificial Micro- and Nano-structures, and Institute for Advanced Studies
Publication Date:
Research Org.:
Duke Univ., Durham, NC (United States)
Sponsoring Org.:
USDOE Office of Energy Efficiency and Renewable Energy (EERE)
OSTI Identifier:
1559758
Grant/Contract Number:  
EE0006712
Resource Type:
Accepted Manuscript
Journal Name:
Journal of Physical Chemistry Letters
Additional Journal Information:
Journal Volume: 7; Journal Issue: 7; Journal ID: ISSN 1948-7185
Publisher:
American Chemical Society
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Xiao, Zewen, Meng, Weiwei, Saparov, Bayrammurad, Duan, Hsin-Sheng, Wang, Changlei, Feng, Chunbao, Liao, Weiqiang, Ke, Weijun, Zhao, Dewei, Wang, Jianbo, Mitzi, David B., and Yan, Yanfa. Photovoltaic Properties of Two-Dimensional (CH3NH3)2Pb(SCN)2I2 Perovskite: A Combined Experimental and Density Functional Theory Study. United States: N. p., 2016. Web. doi:10.1021/acs.jpclett.6b00248.
Xiao, Zewen, Meng, Weiwei, Saparov, Bayrammurad, Duan, Hsin-Sheng, Wang, Changlei, Feng, Chunbao, Liao, Weiqiang, Ke, Weijun, Zhao, Dewei, Wang, Jianbo, Mitzi, David B., & Yan, Yanfa. Photovoltaic Properties of Two-Dimensional (CH3NH3)2Pb(SCN)2I2 Perovskite: A Combined Experimental and Density Functional Theory Study. United States. https://doi.org/10.1021/acs.jpclett.6b00248
Xiao, Zewen, Meng, Weiwei, Saparov, Bayrammurad, Duan, Hsin-Sheng, Wang, Changlei, Feng, Chunbao, Liao, Weiqiang, Ke, Weijun, Zhao, Dewei, Wang, Jianbo, Mitzi, David B., and Yan, Yanfa. Mon . "Photovoltaic Properties of Two-Dimensional (CH3NH3)2Pb(SCN)2I2 Perovskite: A Combined Experimental and Density Functional Theory Study". United States. https://doi.org/10.1021/acs.jpclett.6b00248. https://www.osti.gov/servlets/purl/1559758.
@article{osti_1559758,
title = {Photovoltaic Properties of Two-Dimensional (CH3NH3)2Pb(SCN)2I2 Perovskite: A Combined Experimental and Density Functional Theory Study},
author = {Xiao, Zewen and Meng, Weiwei and Saparov, Bayrammurad and Duan, Hsin-Sheng and Wang, Changlei and Feng, Chunbao and Liao, Weiqiang and Ke, Weijun and Zhao, Dewei and Wang, Jianbo and Mitzi, David B. and Yan, Yanfa},
abstractNote = {We explore the photovoltaic-relevant properties of the two-dimensional 2D MA2Pb(SCN)2I2 (where MA = CH3NH3+) perovskite using a combination of materials synthesis, characterization and density-functional theory calculation. We show that the electronic properties of MA2Pb(SCN)2I2 are significantly different from those previously reported in literature. The layered perovskite with mixed-anions exhibits an indirect bandgap of about ~2.04 eV, with a slightly larger direct bandgap of about 2.11 eV, in contrast to the previously reported bandgap of ~1.57 eV. The carriers (both electrons and holes) are also found to be confined within the 2D layers. Our results suggest that the 2D MA2Pb(SCN)2I2 perovskite may not be among the most promising absorbers for efficient single-junction solar cell applications. However, use as an absorber for the top cell of a tandem solar cell may still be a possibility, if films are grown with the 2D layers aligned perpendicular to the substrates.},
doi = {10.1021/acs.jpclett.6b00248},
journal = {Journal of Physical Chemistry Letters},
number = 7,
volume = 7,
place = {United States},
year = {Mon Mar 14 00:00:00 EDT 2016},
month = {Mon Mar 14 00:00:00 EDT 2016}
}

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