Please use this identifier to cite or link to this item: https://hdl.handle.net/20.500.11851/8668
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dc.contributor.authorBafekry, A.-
dc.contributor.authorFadlallah, M. M.-
dc.contributor.authorFaraji, Mehrdad-
dc.contributor.authorShafique, A.-
dc.contributor.authorJappor, H. R.-
dc.contributor.authorAbdolhoseini Sarsari, I.-
dc.contributor.authorGhergherehchi, M.-
dc.date.accessioned2022-07-30T16:45:45Z-
dc.date.available2022-07-30T16:45:45Z-
dc.date.issued2022-
dc.identifier.citationBafekry, 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.en_US
dc.identifier.issn1463-9076-
dc.identifier.issn1463-9084-
dc.identifier.urihttps://doi.org/10.1039/d1cp04328e-
dc.identifier.urihttps://hdl.handle.net/20.500.11851/8668-
dc.description.abstractLow-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.en_US
dc.language.isoenen_US
dc.publisherRoyal Soc Chemistryen_US
dc.relation.ispartofPhysical Chemistry Chemical Physicsen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectPalladiumen_US
dc.subjectLayersen_US
dc.subjectSeen_US
dc.titleTwo-Dimensional Penta-Like Pdpse With a Puckered Pentagonal Structure: a First-Principles Studyen_US
dc.typeArticleen_US
dc.departmentFakülteler, Mühendislik Fakültesi, Malzeme Bilimi ve Nanoteknoloji Mühendisliği Bölümüen_US
dc.departmentFaculties, Faculty of Engineering, Department of Material Science and Nanotechnology Engineeringen_US
dc.identifier.volume24en_US
dc.identifier.issue17en_US
dc.identifier.startpage9990en_US
dc.identifier.endpage9997en_US
dc.authoridJappor, Hamad Rahman/0000-0002-8885-3985-
dc.authoridAng, Yee Sin/0000-0002-1637-1610-
dc.authoridAbdolhosseini Sarsari, Ismaeil/0000-0001-5825-0086-
dc.authoridBafekry, Asadollah/0000-0002-9297-7382-
dc.authoridFaraji, Mehrdad/0000-0002-8915-1125-
dc.identifier.wosWOS:000778864800001en_US
dc.identifier.scopus2-s2.0-85128459814en_US
dc.institutionauthorFaraji, Mehrdad-
dc.identifier.pmid35388377en_US
dc.identifier.doi10.1039/d1cp04328e-
dc.authorwosidJappor, Hamad Rahman/K-6055-2013-
dc.authorwosidAng, Yee Sin/A-8172-2015-
dc.authorscopusid57208817264-
dc.authorscopusid57103855100-
dc.authorscopusid57215436031-
dc.authorscopusid57193808646-
dc.authorscopusid50861445000-
dc.authorscopusid57267529800-
dc.authorscopusid36727050600-
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - İdari Personel ve Öğrencien_US
dc.identifier.scopusqualityQ1-
item.openairetypeArticle-
item.languageiso639-1en-
item.grantfulltextnone-
item.fulltextNo Fulltext-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
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
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