Reply to the 'Comment on "Density functional theory analysis of structural and electronic properties of orthorhombic perovskite CH(3)NH(3)Pbl(3)'" by J. Even et al., Phys. Chem. Chem. Phys., 2014, 10.1039/C3CP55006K

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Wang, Yun
Zhao, Huijun
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2014
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Abstract

Perovskite CH(3)NH(3)Pbl(3) materials were theoretically investigated using density functional theory (DFT) since they are an important component in novel perovskite-based solar cells. One of the challenges is to accurately describe their electronic structures. As stated in our original paper, the accidental agreement of band gap energies between the traditional DFT calculations and the experimental measurement is "fortuitous''. The disadvantage of traditional DFT can be partially solved by the recent progress made by Even et al. with the consideration of spin-orbit coupling and many-body self-energy corrections. However, the C-N bonding mechanisms in CH3NH3+ cations cannot be deduced from the Bader charge analysis.

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Physical Chemistry Chemical Physics

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16

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18

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© 2014 Royal Society of Chemistry. This is the author-manuscript version of this paper. Reproduced in accordance with the copyright policy of the publisher. Please refer to the journal website for access to the definitive, published version.

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Physical sciences

Condensed matter modelling and density functional theory

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Engineering

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