Article

Perovskenes: two-dimensional perovskite-type monolayer materials predicted by first-principles calculations

Mosayeb NaseriDepartment of Chemistry, Department of Physics and Astronomy, CMS – Center for Molecular Simulation, IQST – Institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, Alberta, T2N 1N4, CanadaShirin AmirianDepartment of Physics, Kermanshah Branch, Islamic Azad University, Kermanshah, IranMehrdad FarajiMicro and Nanotechnology Graduate Program, TOBB University of Economics and Technology, Sogutozu Caddesi No 43 Sogutozu, 06560 Ankara, TurkeyMohammad Abdur RashidMaicon Pierre LourençoDepartamento de Química e Física – Centro de Ciências Exatas, Naturais e da Saúde – CCENS – Universidade Federal do Espírito Santo, Alegre, Espírito Santo, BrazilVenkataraman ThangaduraiDepartment of Chemistry, University of Calgary, Calgary, Alberta T2N 1N4, CanadaDennis R. SalahubDepartment of Chemistry, Department of Physics and Astronomy, CMS – Center for Molecular Simulation, IQST – Institute for Quantum Science and Technology, Quantum Alberta, University of Calgary, 2500 University Drive NW, Calgary, Alberta, T2N 1N4, Canada

2023en

ABI

Abstract

are at least meta-stable, as confirmed by cohesive energy calculations, evaluation of elastic constants, and simulation of phonon dispersion modes. With this information, we proceeded to investigate the electronic, optical, and thermoelectric properties of these perovskenes. To gain insight into their promising applications, we investigated the electronic and optical properties of these 2D materials and found that they are wide bandgap semiconductors with significant absorption and reflection in the ultraviolet (UV) region of the electromagnetic field, suggesting them as promising materials for use in UV shielding applications. In addition, evaluating their thermoelectric factors revealed that these materials become better conductors of electricity and heat as the temperature rises. They can, hence, convert temperature gradients into electrical energy and transport electrical charges, which is beneficial for efficient power generation in thermoelectric devices. This work opens a new window for designing a novel family of 2D perovskite type materials termed perovskenes. The vast variety of different perovskite compounds and their variety of applications suggest deeper studies on the perovskenes materials for use in innovative technologies.

Identifiers

DOI: 10.1039/d3cp04435a

Citations and references

Cited by 20 references

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