Intrinsic point defects in inorganic perovskite CsPbI3 from first-principles prediction

Handle URI:
http://hdl.handle.net/10754/625917
Title:
Intrinsic point defects in inorganic perovskite CsPbI3 from first-principles prediction
Authors:
Li, Yifan; Zhang, Chenhui; Zhang, Xixiang ( 0000-0002-3478-6414 ) ; Huang, Dan; Shen, Qian; Cheng, Yingchun; Huang, Wei
Abstract:
Cubic inorganic perovskite CsPbI3 is a direct bandgap semiconductor, which is promising for optoelectronic applications, such as solar cells, light emitting diodes, and lasers. The intrinsic defects in semiconductors play crucial roles in determining carrier conductivity, the efficiency of carrier recombination, and so on. However, the thermodynamic stability and intrinsic defect physics are still unclear for cubic CsPbI3. By using the first-principles calculations, we study the thermodynamic process and find out that the window for CsPbI3 growth is quite narrow and the concentration of Cs is important for cubic CsPbI3 growth. Under Pb-rich conditions, VPb and VI can pin the Fermi energy in the middle of the bandgap, which results in a low carrier concentration. Under Pb-poor conditions, VPb is the dominant defect and the material has a high concentration of hole carriers with a long lifetime. Our present work gives an insight view of the defect physics of cubic CsPbI3 and will be beneficial for optoelectronic applications based on cubic CsPbI3 and other analogous inorganic perovskites.
KAUST Department:
Physical Sciences and Engineering (PSE) Division
Citation:
Li Y, Zhang C, Zhang X, Huang D, Shen Q, et al. (2017) Intrinsic point defects in inorganic perovskite CsPbI3 from first-principles prediction. Applied Physics Letters 111: 162106. Available: http://dx.doi.org/10.1063/1.5001535.
Publisher:
AIP Publishing
Journal:
Applied Physics Letters
Issue Date:
19-Oct-2017
DOI:
10.1063/1.5001535
Type:
Article
ISSN:
0003-6951; 1077-3118
Sponsors:
This work was financially supported by the National Natural Science Foundation of China (Nos. 11504169, 61575094, 61664003, and 21673118), the National Basic Research Program of China (No. 2015CB932200), and the Natural Science Foundation of the Higher Education Institutions of Jiangsu Province, China (No. 16KJB150018). This work was also sponsored by the Qing Lan Project. For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia.
Additional Links:
http://aip.scitation.org/doi/abs/10.1063/1.5001535
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division

Full metadata record

DC FieldValue Language
dc.contributor.authorLi, Yifanen
dc.contributor.authorZhang, Chenhuien
dc.contributor.authorZhang, Xixiangen
dc.contributor.authorHuang, Danen
dc.contributor.authorShen, Qianen
dc.contributor.authorCheng, Yingchunen
dc.contributor.authorHuang, Weien
dc.date.accessioned2017-10-22T11:48:13Z-
dc.date.available2017-10-22T11:48:13Z-
dc.date.issued2017-10-19en
dc.identifier.citationLi Y, Zhang C, Zhang X, Huang D, Shen Q, et al. (2017) Intrinsic point defects in inorganic perovskite CsPbI3 from first-principles prediction. Applied Physics Letters 111: 162106. Available: http://dx.doi.org/10.1063/1.5001535.en
dc.identifier.issn0003-6951en
dc.identifier.issn1077-3118en
dc.identifier.doi10.1063/1.5001535en
dc.identifier.urihttp://hdl.handle.net/10754/625917-
dc.description.abstractCubic inorganic perovskite CsPbI3 is a direct bandgap semiconductor, which is promising for optoelectronic applications, such as solar cells, light emitting diodes, and lasers. The intrinsic defects in semiconductors play crucial roles in determining carrier conductivity, the efficiency of carrier recombination, and so on. However, the thermodynamic stability and intrinsic defect physics are still unclear for cubic CsPbI3. By using the first-principles calculations, we study the thermodynamic process and find out that the window for CsPbI3 growth is quite narrow and the concentration of Cs is important for cubic CsPbI3 growth. Under Pb-rich conditions, VPb and VI can pin the Fermi energy in the middle of the bandgap, which results in a low carrier concentration. Under Pb-poor conditions, VPb is the dominant defect and the material has a high concentration of hole carriers with a long lifetime. Our present work gives an insight view of the defect physics of cubic CsPbI3 and will be beneficial for optoelectronic applications based on cubic CsPbI3 and other analogous inorganic perovskites.en
dc.description.sponsorshipThis work was financially supported by the National Natural Science Foundation of China (Nos. 11504169, 61575094, 61664003, and 21673118), the National Basic Research Program of China (No. 2015CB932200), and the Natural Science Foundation of the Higher Education Institutions of Jiangsu Province, China (No. 16KJB150018). This work was also sponsored by the Qing Lan Project. For computer time, this research used the resources of the Supercomputing Laboratory at King Abdullah University of Science & Technology (KAUST) in Thuwal, Saudi Arabia.en
dc.publisherAIP Publishingen
dc.relation.urlhttp://aip.scitation.org/doi/abs/10.1063/1.5001535en
dc.rightsThis article may be downloaded for personal use only. Any other use requires prior permission of the author and AIP Publishing. The following article appeared in Applied Physics Letters and may be found at http://doi.org/10.1063/1.5001535.en
dc.titleIntrinsic point defects in inorganic perovskite CsPbI3 from first-principles predictionen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.identifier.journalApplied Physics Lettersen
dc.eprint.versionPublisher's Version/PDFen
dc.contributor.institutionKey Laboratory of Flexible Electronics (KLOFE) and Institute of Advanced Materials (IAM), Jiangsu National Synergetic Innovation Center for Advanced Materials (SICAM), Nanjing Tech University (NanjingTech), 30 South Puzhu Road, Nanjing 211816, Chinaen
dc.contributor.institutionGuangxi Key Laboratory for Relativistic Astrophysics, Guangxi Colleges and Universities Key Laboratory of Novel Energy Materials and Related Technology, Guangxi Novel Battery Materials Research Center of Engineering Technology, School of Physical Science and Technology, Guangxi University, Nanning 530004, Chinaen
kaust.authorZhang, Chenhuien
kaust.authorZhang, Xixiangen
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