Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/8668
Title: Two-dimensional penta-like PdPSe with a puckered pentagonal structure: a first-principles study
Authors: Bafekry, A.
Fadlallah, M. M.
Faraji, Mehrdad
Shafique, A.
Jappor, H. R.
Abdolhoseini Sarsari, I.
Ghergherehchi, M.
Keywords: Palladium
Layers
Se
Issue Date: 2022
Publisher: Royal Soc Chemistry
Source: Bafekry, A., Fadlallah, M. M., Faraji, M., Shafique, A., Jappor, H. R., Sarsari, I. A., ... & Ghergherehchi, M. (2022). Two-dimensional penta-like PdPSe with a puckered pentagonal structure: a first-principles study. Physical Chemistry Chemical Physics, 24(17), 9990-9997.
Abstract: Low-symmetry penta-PdPSe (Pd4P4Se4) with intrinsic in-plane anisotropy was synthesized successfully [P. Li et al., Adv. Mater., 2021, 2102541]. Motivated by this experimental discovery, we investigate the structural, mechanical, electronic, optical and thermoelectric properties of PdPSe nanosheets via density functional theory calculations. The phonon dispersion, molecular dynamics simulation, and cohesive energy mechanical properties of the penta-PdPSe are verified to confirm its stability. The phonon spectrum represents a striking gap between the high-frequency and the low-frequency optical branches and an out-of-plane flexure mode with a quadratic dispersion in the long-wavelength limit. The Poisson's ratio indicates that penta-PdPSe is a brittle nanosheet. The penta-PdPSe is a semiconductor with an indirect bandgap of 1.40 (2.07) eV using the PBE functional (HSE06 hybrid functional). Optical properties simulation suggests that PdPSe is capable of absorbing a substantial range of visible to ultraviolet light. Band alignment analysis also reveals the compatibility of PdPSe for water splitting photocatalysis application. By combining the electrical and thermal transport properties of PdPSe, we show that a high power factor is achievable at room temperature, thus making PdPSe a candidate material for thermoelectric applications. Our findings reveal the strong potential of penta-PdPSe nanosheets for a wide array of applications, including optoelectronic, water splitting and thermoelectric device applications.
URI: https://doi.org/10.1039/d1cp04328e
https://hdl.handle.net/20.500.11851/8668
ISSN: 1463-9076
1463-9084
Appears in Collections:Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümü / Department of Material Science & Nanotechnology Engineering
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

SCOPUSTM   
Citations

1
checked on Sep 23, 2022

WEB OF SCIENCETM
Citations

1
checked on Sep 24, 2022

Google ScholarTM

Check

Altmetric


Items in GCRIS Repository are protected by copyright, with all rights reserved, unless otherwise indicated.