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Theoretical study on the stability of the complexes A···BX3 [A = CH3NH3+, NH2CHNH2+, NH2CHOH+; B = Sn2+, Pb2+; X = F−, Cl−, Br−, I−]

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Abstract

The interaction of corresponding molecular building blocks of the complexes A···BX3 would provide valuable information to quickly estimate the properties of the solar cell. In this work, the H···X hydrogen bond between the organic cations A+ (CH3NH3+, NH2CHNH2+, NH2CHOH+) and the inorganic anions BX3− (B = Sn2+, Pb2+, X = F−, Cl−, Br−, I−) were studied by theoretical calculation at the B3LYP-D3/ma-def2-TZVP level to investigate the stability of the complexes A···BX3. The strength of H···X hydrogen bond is enhanced in the order of NH2CHNH2+ < CH3NH3+ < NH2CHOH+, Sn2+ < Pb2+, and weakened in the order of F− > Cl− > Br− > I−, indicating that the complexes A···BX3 enhances with the increase of electron donating ability of B and the decrease of electron donating ability of X, and application of the substituent A = NH2CHOH+ may be effective to enhance the stability of perovskite and replace the toxic metal Pb by Sn.

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Funding

The work was supported by the National Natural Science Foundation of China (No. 91545122, No. 61704054), the Fundamental Research Funds for the Central Universities (JB2015RCY03, JB2019MS052, JB2017MS056) supported by the fund of North China Electric Power University, and the National Key Research and Development Program of China (2016YFA0202401).

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Authors and Affiliations

  1. Department of Mathematics and Physics, North China Electric Power University, Beinong Road 2, Huilongguan, Beijing, 102206, China

    Mengmeng Wang, Wei Li, Fangchao Lu & Xunlei Ding

  2. Institute of Clusters and Low Dimensional Nanomaterials, North China Electric Power University, Beijing, 102206, China

    Mengmeng Wang, Wei Li, Fangchao Lu & Xunlei Ding

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  1. Mengmeng Wang
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  2. Wei Li
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  3. Fangchao Lu
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Correspondence to Wei Li or Xunlei Ding.

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Wang, M., Li, W., Lu, F. et al. Theoretical study on the stability of the complexes A···BX3 [A = CH3NH3+, NH2CHNH2+, NH2CHOH+; B = Sn2+, Pb2+; X = F−, Cl−, Br−, I−]. J Mol Model 26, 46 (2020). https://doi.org/10.1007/s00894-020-4303-1

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