Defect properties of the two-dimensional (CH3NH3)2Pb(SCN)2I2 perovskite: a density-functional theory study
Abstract
Recently, solar cells based on 2D (CH3NH3)2Pb(SCN)2I2 perovskite have realized a power conversion efficiency of 3.23%. In this work, we study the defect properties of (CH3NH3)2Pb(SCN)2I2 through density-functional theory calculations. It is found that the lower crystal structure dimensionality of (CH3NH3)2Pb(SCN)2I2 makes the valence band maximum lower and the conduction band minimum higher as compared to its 3D CH3NH3PbI3 perovskite counterpart, resulting in relatively deeper defect transition levels. Our calculated defect formation energies suggest that if the 2D (CH3NH3)2Pb(SCN)2I2 perovskite absorbers are synthesized under Pb-poor and I-rich conditions, the dominant defects should be Pb vacancies, which create shallow levels. Finally, the resultant perovskite films are expected to exhibit p-type conductivity with a relatively long carrier lifetime.
- Authors:
-
- Univ. of Toledo, OH (United States)
- Univ. of Toledo, OH (United States); Wuhan Univ. (China)
- Wuhan Univ. (China)
- Publication Date:
- Research Org.:
- Duke Univ., Durham, NC (United States)
- Sponsoring Org.:
- USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1594246
- Grant/Contract Number:
- EE0006712; AC02-05CH11231
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Chemistry Chemical Physics. PCCP
- Additional Journal Information:
- Journal Volume: 18; Journal Issue: 37; Journal ID: ISSN 1463-9076
- Publisher:
- Royal Society of Chemistry
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Xiao, Zewen, Meng, Weiwei, Wang, Jianbo, and Yan, Yanfa. Defect properties of the two-dimensional (CH3NH3)2Pb(SCN)2I2 perovskite: a density-functional theory study. United States: N. p., 2016.
Web. doi:10.1039/C6CP05302E.
Xiao, Zewen, Meng, Weiwei, Wang, Jianbo, & Yan, Yanfa. Defect properties of the two-dimensional (CH3NH3)2Pb(SCN)2I2 perovskite: a density-functional theory study. United States. https://doi.org/10.1039/C6CP05302E
Xiao, Zewen, Meng, Weiwei, Wang, Jianbo, and Yan, Yanfa. Wed .
"Defect properties of the two-dimensional (CH3NH3)2Pb(SCN)2I2 perovskite: a density-functional theory study". United States. https://doi.org/10.1039/C6CP05302E. https://www.osti.gov/servlets/purl/1594246.
@article{osti_1594246,
title = {Defect properties of the two-dimensional (CH3NH3)2Pb(SCN)2I2 perovskite: a density-functional theory study},
author = {Xiao, Zewen and Meng, Weiwei and Wang, Jianbo and Yan, Yanfa},
abstractNote = {Recently, solar cells based on 2D (CH3NH3)2Pb(SCN)2I2 perovskite have realized a power conversion efficiency of 3.23%. In this work, we study the defect properties of (CH3NH3)2Pb(SCN)2I2 through density-functional theory calculations. It is found that the lower crystal structure dimensionality of (CH3NH3)2Pb(SCN)2I2 makes the valence band maximum lower and the conduction band minimum higher as compared to its 3D CH3NH3PbI3 perovskite counterpart, resulting in relatively deeper defect transition levels. Our calculated defect formation energies suggest that if the 2D (CH3NH3)2Pb(SCN)2I2 perovskite absorbers are synthesized under Pb-poor and I-rich conditions, the dominant defects should be Pb vacancies, which create shallow levels. Finally, the resultant perovskite films are expected to exhibit p-type conductivity with a relatively long carrier lifetime.},
doi = {10.1039/C6CP05302E},
journal = {Physical Chemistry Chemical Physics. PCCP},
number = 37,
volume = 18,
place = {United States},
year = {Wed Aug 31 00:00:00 EDT 2016},
month = {Wed Aug 31 00:00:00 EDT 2016}
}
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