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2017 Volume 26 Issue 9
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Hai-Ming Huang, Zhen-Yi Jiang, Shi-Jun Luo. 2017: First-principles investigations on the mechanical, thermal, electronic, and optical properties of the defect perovskites Cs2SnX6 (X=Cl,Br,I), Chinese Physics B, 26(9): 357-364. doi: 10.1088/1674-1056/26/9/096301
Citation: Hai-Ming Huang, Zhen-Yi Jiang, Shi-Jun Luo. 2017: First-principles investigations on the mechanical, thermal, electronic, and optical properties of the defect perovskites Cs2SnX6 (X=Cl,Br,I), Chinese Physics B, 26(9): 357-364. doi: 10.1088/1674-1056/26/9/096301
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First-principles investigations on the mechanical, thermal, electronic, and optical properties of the defect perovskites Cs2SnX6 (X=Cl,Br,I)

  • Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Model Physics,Northwest University, Xi'an 710069, China;School of Science, Hubei University of Automotive Technology, Shiyan 442002, China

  • Shaanxi Key Laboratory for Theoretical Physics Frontiers, Institute of Model Physics,Northwest University, Xi'an 710069, China

  • School of Science, Hubei University of Automotive Technology, Shiyan 442002, China

  • Available Online: 30/12/2017
  • Fund Project: the National Natural Science Foundation of China(Grant .51572219 and 11447030)%the Natural Science Foundation of Shaanxi Province of China(Grant 2015JM1018)%Graduate's Innovation Fund of Northwest University of China(Grant YJG15007)
  • The mechanical properties,thermal properties,electronic structures,and optical properties of the defect perovskites Cs2SnX6 (X =Cl,Br,I) were investigated by first-principles calculation using PBE and HSE06 hybrid functional.The optic band gaps based on HSE06 are 3.83 eV for Cs2SnCl6,2.36 eV for Cs2SnBr6,and 0.92 eV for Cs2SnI6,which agree with the experimental results.The Cs2SnCl6,Cs2SnBr6,and Cs2SnI6 are mechanically stable and they are all anisotropic and ductile in nature.Electronic structures calculations show that the conduction band consists mainly of hybridization between the halogen p orbitals and Sn 5s orbitals,whereas the valence band is composed of the halogen p orbitals.Optic properties indicate that these three compounds exhibit good optical absorption in the ultraviolet region,and the absorption spectra red shift with the increase in the number of halogen atoms.The defect perovskites are good candidates for probing the lead-free and high power conversion efficiency of solar cells.
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First-principles investigations on the mechanical, thermal, electronic, and optical properties of the defect perovskites Cs2SnX6 (X=Cl,Br,I)

  • Available Online: 30/12/2017

Abstract: The mechanical properties,thermal properties,electronic structures,and optical properties of the defect perovskites Cs2SnX6 (X =Cl,Br,I) were investigated by first-principles calculation using PBE and HSE06 hybrid functional.The optic band gaps based on HSE06 are 3.83 eV for Cs2SnCl6,2.36 eV for Cs2SnBr6,and 0.92 eV for Cs2SnI6,which agree with the experimental results.The Cs2SnCl6,Cs2SnBr6,and Cs2SnI6 are mechanically stable and they are all anisotropic and ductile in nature.Electronic structures calculations show that the conduction band consists mainly of hybridization between the halogen p orbitals and Sn 5s orbitals,whereas the valence band is composed of the halogen p orbitals.Optic properties indicate that these three compounds exhibit good optical absorption in the ultraviolet region,and the absorption spectra red shift with the increase in the number of halogen atoms.The defect perovskites are good candidates for probing the lead-free and high power conversion efficiency of solar cells.

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