Issue 7, 2021

Data-driven analysis of the rotational energy landscapes of an organic cation in a substituted alloy perovskite

Abstract

Lead-free hybrid organic–inorganic perovskites have recently emerged as excellent materials particularly in highly potential yet low-cost photovoltaic technologies. Calculations have previously suggested that CH3NH3BiSeI2 can be used as an alternative material for the highly studied CH3NH3PbI3 due to its eco-friendliness and comparable performance. Herein, with the aid of Euler angles, the interplay between the organic CH3NH3 (MA) cation and the inorganic BiSeI2 framework, obtained from first-principles calculations, is thoroughly scrutinised by means of the multidimensional total energy landscape. The highest peak of 17.9 meV per atom, protruding from the average plateau of 9 meV per atom within the four-dimensional topography, is equivalent to 208 K, the temperature at which the MA cations freely reorient. Moreover, the complexity of the angle–energy relationship is mitigated by exploiting a high-fidelity simulation based on deep learning. The deep artificial neural network of five hidden layers with 500 neurons, each fed by ten descriptors – three Euler angles and seven various bond lengths – predicts the total energies with an accuracy within the root mean square error of 0.39 ± 0.03 meV per atom for the test dataset. This novel statistical model in turn offers a tantalising promise to provide an accurate prediction of this material's energies, while diminishing the need for costly first-principles calculations.

Graphical abstract: Data-driven analysis of the rotational energy landscapes of an organic cation in a substituted alloy perovskite

  • This article is part of the themed collection: Perovskites

Supplementary files

Article information

Article type
Paper
Submitted
28 1 2021
Accepted
16 2 2021
First published
19 2 2021
This article is Open Access
Creative Commons BY-NC license

Mater. Adv., 2021,2, 2366-2372

Data-driven analysis of the rotational energy landscapes of an organic cation in a substituted alloy perovskite

W. Sukmas, A. Ektarawong, P. Tsuppayakorn-aek, B. Alling, U. Pinsook and T. Bovornratanaraks, Mater. Adv., 2021, 2, 2366 DOI: 10.1039/D1MA00076D

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