Details
| Original language | English |
|---|---|
| Article number | 153515 |
| Journal | Applied surface science |
| Volume | 596 |
| Early online date | 27 Apr 2022 |
| Publication status | Published - 15 Sept 2022 |
Abstract
Recently, Bafekry et al. [Applied Surface Science 582 (2022) 152356] presented their density functional theory (DFT) results on the electronic, optical and elastic properties of the Pd4P4Se2X2 (X = O, S, Te) Janus monolayers. The aforementioned theoretical work however includes errors in introducing the structures, evaluation of electronic band structures and predicted elastic constants, as will be discussed in this comment.
Keywords
- DFT, Elastic, Janus monolayers, Penta-PdPSe
ASJC Scopus subject areas
- Chemistry(all)
- General Chemistry
- Physics and Astronomy(all)
- Condensed Matter Physics
- Physics and Astronomy(all)
- General Physics and Astronomy
- Physics and Astronomy(all)
- Surfaces and Interfaces
- Materials Science(all)
- Surfaces, Coatings and Films
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In: Applied surface science, Vol. 596, 153515, 15.09.2022.
Research output: Contribution to journal › Commentary in journal › Research › peer review
}
TY - JOUR
T1 - Comment on “Ab-initio-driven prediction of puckered penta-like PdPSeX (X = O, S, Te) Janus monolayers: Study on the electronic, optical, mechanical and photocatalytic properties”. [Appl. Surf. Sci. 582 (2022) 152356]
AU - Shojaei, Fazel
AU - Mortazavi, Bohayra
AU - Shahrokhi, Masoud
N1 - Funding Information: B. M. appreciates the funding by the Deutsche Forschungsgemeinschaft (DFG, German Research Foundation) under Germany's Excellence Strategy within the Cluster of Excellence PhoenixD (EXC 2122, Project ID 390833453). F.S. thanks the Persian Gulf University Research Council, Iran, for the support of this study. B. M is greatly thankful to the VEGAS cluster at Bauhaus University of Weimar for providing the computational resources.
PY - 2022/9/15
Y1 - 2022/9/15
N2 - Recently, Bafekry et al. [Applied Surface Science 582 (2022) 152356] presented their density functional theory (DFT) results on the electronic, optical and elastic properties of the Pd4P4Se2X2 (X = O, S, Te) Janus monolayers. The aforementioned theoretical work however includes errors in introducing the structures, evaluation of electronic band structures and predicted elastic constants, as will be discussed in this comment.
AB - Recently, Bafekry et al. [Applied Surface Science 582 (2022) 152356] presented their density functional theory (DFT) results on the electronic, optical and elastic properties of the Pd4P4Se2X2 (X = O, S, Te) Janus monolayers. The aforementioned theoretical work however includes errors in introducing the structures, evaluation of electronic band structures and predicted elastic constants, as will be discussed in this comment.
KW - DFT
KW - Elastic
KW - Janus monolayers
KW - Penta-PdPSe
UR - http://www.scopus.com/inward/record.url?scp=85130141872&partnerID=8YFLogxK
U2 - 10.1016/j.apsusc.2022.153515
DO - 10.1016/j.apsusc.2022.153515
M3 - Commentary in journal
AN - SCOPUS:85130141872
VL - 596
JO - Applied surface science
JF - Applied surface science
SN - 0169-4332
M1 - 153515
ER -