Please use this identifier to cite or link to this item:
https://hdl.handle.net/20.500.11851/10987
Title: | Perovskenes: Two-Dimensional Perovskite-Type Monolayer Materials Predicted by First-Principles Calculations | Authors: | Naseri, Mosayeb Amirian, Shirin Faraji, Mehrdad Rashid, Mohammad Abdur Lourenco, Maicon Pierre Thangadurai, Venkataraman Salahub, D. R. |
Keywords: | Semiconductor Mechanism Exchange Density |
Publisher: | Royal Soc Chemistry | Abstract: | Inspired by the successful transfer of freestanding ultrathin films of SrTiO3 and BiFeO3 onto various substrates without any thickness limitation, in this study, using density functional theory (DFT), we assessed the structural stability of a group of two-dimensional perovskite-type materials which we call perovskenes. Specifically, we analyzed the stability of 2D SrTiO3, SrZrO3, BaTiO3, and BaZrO3 monolayers. Our simulations revealed that the 2D monolayers of SrTiO3, BaTiO3, and BaZrO3 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. Perovskenes: a novel family of high-stability two-dimensional perovskite-type monolayer materials with predicted electronic, optical, and thermoelectric properties predicted via first-principles calculations. | URI: | https://doi.org/10.1039/d3cp04435a https://hdl.handle.net/20.500.11851/10987 |
ISSN: | 1463-9076 1463-9084 |
Appears in Collections: | PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection |
Show full item record
CORE Recommender
WEB OF SCIENCETM
Citations
3
checked on Aug 31, 2024
Page view(s)
100
checked on Dec 16, 2024
Google ScholarTM
Check
Altmetric
Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.