Comment on “Two-dimensional penta-like PdPSe with a puckered pentagonal structure: a first-principles study” by A. Bafekry, M. M. Fadlallah, M. Faraji, A. Shafique, H. R. Jappor, I. Abdolhoseini Sarsari, Y. S. Ang and M. Ghergherehchii, Phys. Chem. Chem. Phys., 2022, 24, 9990

文献情報

出版日 2023-03-09

DOI 10.1039/D2CP01587K

インパクトファクター 3.676

著者

Suman Chowdhury, Fazel Shojaei, Bohayra Mortazavi

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要旨

Recently, Bafekry et al. [Phys. Chem. Chem. Phys., 2022, 24, 9990–9997] presented their density functional theory (DFT) results on the electronic, thermal and dynamical stability, and the elastic, optical and thermoelectric properties of the PdPSe monolayer. The aforementioned theoretical work however includes inaccuracies in the analysis of the electronic band structure, bonding mechanism, thermal stability and phonon dispersion relation of the PdPSe monolayer. We also found noticeable errors in the evaluation of Young's modulus and thermoelectric properties. In contrast with their findings, we show that the PdPSe monolayer shows a rather high Young's modulus and because of its moderate lattice thermal conductivity it cannot be a promising thermoelectric material.

掲載誌

Physical Chemistry Chemical Physics

CiteScore: 5.5

自己引用率: 10.3%

年間論文数: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.