Chinese Optics Letters, 2021, 19 (3): 030004, Published Online: Mar. 16, 2021  

Optoelectronic and elastic properties of metal halides double perovskites Cs2InBiX6 (X = F, Cl, Br, I) Download: 628次

Author Affiliations
1 State Key Laboratory of Nuclear Resources and Environment, East China University of Technology, Nanchang 330013, China
2 College of Nuclear Science and Engineering, East China University of Technology, Nanchang 330013, China
3 Center for Computational Materials Science, Department of Physics, University of Malakand, Chakdara, Pakistan
4 College of Physics and Optoelectronic Engineering, Shenzhen University, Shenzhen 518060, China
5 College of Electronic Science and Technology, Shenzhen University, Shenzhen 518000, China
Abstract
Structural geometry, electronic band gaps, density of states, optical and mechanical properties of double perovskite halides Cs2InBiX6 (X = F, Cl, Br, I) are investigated using the density functional theory. These compounds possess genuine perovskite stoichiometry, evaluated using various geometry-based indices like tolerance factor, octahedral factor, and formation energy. The fundamental electronic band gaps are direct and valued in the range 0.80–2.79 eV. These compounds have narrow band gaps (except Cs2InBiF6) due to strong orbital coupling of the cations. The valence band maximum and conduction band minimum are confirmed to be essentially of In 5s and Bi 6p characters, respectively. The splitting of Bi 6p bands due to strong spin-orbit coupling causes reduction in the band gaps. These compounds have large dispersion in their bands and very low carrier effective masses. The substitution of halogen atoms has great influence on the optical properties. The mechanical properties reveal that Cs2InBiX6 (X = F, Cl, Br, I) satisfy the stability criteria in cubic structures.

Muhammad Saeed, Izaz Ul Haq, Shafiq Ur Rehman, Akbar Ali, Wajid Ali Shah, Zahid Ali, Qasim Khan, Imad Khan. Optoelectronic and elastic properties of metal halides double perovskites Cs2InBiX6 (X = F, Cl, Br, I)[J]. Chinese Optics Letters, 2021, 19(3): 030004.

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