Lu, L., Botella, R. and Cao, W. (2023), Theoretical Study of Stability of Halogen-Defective Trihalide Monolayers: Cases of AlI₃, AsI₃, and IrBr₃. Phys. Status Solidi B, 260: 2300001. https://doi.org/10.1002/pssb.202300001
Theoretical study of stability of halogen-defective trihalide monolayers : cases of AlI₃, AsI₃, and IrBr₃
|Author:||Lu, Leran1; Botella, Romain1; Cao, Wei1|
1Faculty of Science, Nano and Molecular Systems Resesarch Unit, University of Oulu, Fin-90014 Oulu, Finland
|Online Access:||PDF Full Text (PDF, 2 MB)|
|Persistent link:|| http://urn.fi/urn:nbn:fi-fe20231031142054
John Wiley & Sons,
|Publish Date:|| 2023-10-31
A theoretical study is conducted with three MX₃ monolayer 2D materials (AlI₃, AsI₃, and IrBr₃) on their electronic properties and how a halogen monovacancy affects their thermostability. Density functional theory (DFT) calculations are run to obtain the band structures and phonon dispersions for both pristine and defective structures. It is shown that AlI₃ and AsI₃ have indirect bandgaps of 2.40 and 2.23 eV, respectively. IrBr₃ has a direct bandgap of 1.65 eV. Phonon dispersions indicate that they are all thermodynamically stable in pristine state, but their defective counterparts are not. Ab-initio molecular dynamics (AIMD) simulations are conducted for defective ones to further investigate their stability. It is found that AlI₃ and AsI₃ layers are decomposed while IrBr3 layer is bent. Further investigations are conducted by analyzing the bond energies and bond lengths of the three materials. It shows that AlI₃ and AsI₃ have lower bond energy and longer bond length, which makes them dissociated at the ambient temperature while higher bond energy and shorter bond length keep IrBr₃ stabilized and enable its displacive phase transition in displacive limit.
Physica status solidi. B
|Type of Publication:||
A1 Journal article – refereed
|Field of Science:||
114 Physical sciences
This project has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement no. 101002219).
|EU Grant Number:||
(101002219) CATCH - Cross-dimensional Activation of Two-Dimensional Semiconductors for Photocatalytic Heterojunctions
© 2023 The Authors. physica status solidi (b) basic solid state physics published by Wiley-VCH GmbH. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.