TY - JOUR
T1 - Intrinsic point defects in inorganic perovskite CsPbI3 from first-principles prediction
AU - Li, Yifan
AU - Zhang, Chenhui
AU - Zhang, Xixiang
AU - Huang, Dan
AU - Shen, Qian
AU - Cheng, Yingchun
AU - Huang, Wei
N1 - KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: 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.
PY - 2017/10/19
Y1 - 2017/10/19
N2 - 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.
AB - 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.
UR - http://hdl.handle.net/10754/625917
UR - http://aip.scitation.org/doi/abs/10.1063/1.5001535
UR - http://www.scopus.com/inward/record.url?scp=85032876783&partnerID=8YFLogxK
U2 - 10.1063/1.5001535
DO - 10.1063/1.5001535
M3 - Article
SN - 0003-6951
VL - 111
SP - 162106
JO - Applied Physics Letters
JF - Applied Physics Letters
IS - 16
ER -