The nature of hydrogen-bonding interaction in the prototypic hybrid halide perovskite, tetragonal CH3NH3PbI3
SCIE
SCOPUS
- Title
- The nature of hydrogen-bonding interaction in the prototypic hybrid halide perovskite, tetragonal CH3NH3PbI3
- Authors
- Lee, JH; Lee, JH; Kong, EH; Jang, HM
- Date Issued
- 2016-02-19
- Publisher
- NATURE PUBLISHING GROUP
- Abstract
- In spite of the key role of hydrogen bonding in the structural stabilization of the prototypic hybrid halide perovskite, CH3NH3PbI3 (MAPbI(3)), little progress has been made in our in-depth understanding of the hydrogen-bonding interaction between the MA(+)-ion and the iodide ions in the PbI6-octahedron network. Herein, we show that there exist two distinct types of the hydrogen-bonding interaction, naming alpha-and beta-modes, in the tetragonal MAPbI(3) on the basis of symmetry argument and density-functional theory calculations. The computed Kohn-Sham (K-S) energy difference between these two interaction modes is 45.14 meV per MA-site with the alpha-interaction mode being responsible for the stable hydrogen-bonding network. The computed bandgap (E-g) is also affected by the hydrogen-bonding mode, with E-g of the alpha-interaction mode (1.73 eV) being significantly narrower than that of the beta-interaction mode (2.03 eV). We have further estimated the individual bonding strength for the ten relevant hydrogen bonds having a bond critical point.
- Keywords
- GENERALIZED GRADIENT APPROXIMATION; HETEROJUNCTION SOLAR-CELLS; AUGMENTED-WAVE METHOD; PHASE-TRANSITIONS; HIGH-PERFORMANCE; ELECTRON; DENSITY; HOLE; INTERPLAY; ENERGY
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/29986
- DOI
- 10.1038/SREP21687
- ISSN
- 2045-2322
- Article Type
- Article
- Citation
- SCIENTIFIC REPORTS, vol. 6, page. 21687, 2016-02-19
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