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

Abstract

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.