Two-dimensional ?-PdX2 (X = S, Te) monolayers for efficient solar energy conversion applications

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dc.contributor.authorJakhar, Mukesh
dc.contributor.authorKumar, Ashok
dc.date.accessioned2024-01-21T10:42:39Z
dc.date.accessioned2024-08-13T12:44:41Z
dc.date.available2024-01-21T10:42:39Z
dc.date.available2024-08-13T12:44:41Z
dc.date.issued2022-02-09T00:00:00
dc.description.abstractThe search for highly effective and environmentally safe photocatalysts for water splitting and photovoltaic solar cells is essential for renewable solar energy conversion and storage. Based on first-principle calculations, we show that novel 2D ?-PdX2 (X = S, Te) monolayer possesses excellent stability and great potential in solar energy conversion applications. Comprehensive studies show that the ?-PdS2 monolayer exhibits semiconductor characteristics with an indirect gap, suitable band alignment, efficient carrier separation, and high solar to hydrogen (STH) efficiency, supporting its good photoelectronic performance. The surface catalytic and adsorption/intercalation energy calculation reveals that the photogenerated electrons have adequate driving forces to render hydrogen reduction half-reactions to proceed spontaneously and the ability to cover and incorporate water molecules on the ?-PdS2 monolayer. Besides, the ?-PdTe2 monolayer is a promising donor material for excitonic solar cells with high photovoltaic performance. More importantly, due to suitable donor band gap and small conduction band offset in the proposed type-II heterostructure, the power conversion efficiencies (PCE) were calculated up to ?23% (?-PdTe2/WTe2), ?21% (?-PdTe2/MoTe2) and ?18% (?-PdTe2/?-PdS2), making it a promising candidate for solar energy conversion applications. � 2022 The Royal Society of Chemistryen_US
dc.identifier.doi10.1039/d1ta10925a
dc.identifier.issn20507488
dc.identifier.urihttp://10.2.3.109/handle/32116/3702
dc.identifier.urlhttp://xlink.rsc.org/?DOI=D1TA10925A
dc.language.isoen_USen_US
dc.publisherRoyal Society of Chemistryen_US
dc.subjectEnergy gapen_US
dc.subjectHydrogenen_US
dc.subjectMoleculesen_US
dc.subjectSolar cellsen_US
dc.subjectSolar energyen_US
dc.subjectSolar power generationen_US
dc.subjectCell-been_US
dc.subjectCell/B.Een_US
dc.subjectCell/BEen_US
dc.subjectEnvironmentally safeen_US
dc.subjectPhotovoltaic solar cellsen_US
dc.subjectRenewable energy (Solar)en_US
dc.subjectSolar energy conversionsen_US
dc.subjectSolar energy storagesen_US
dc.subjectTwo-dimensionalen_US
dc.subjectWater splittingen_US
dc.subjectMonolayersen_US
dc.titleTwo-dimensional ?-PdX2 (X = S, Te) monolayers for efficient solar energy conversion applicationsen_US
dc.title.journalJournal of Materials Chemistry Aen_US
dc.typeArticleen_US
dc.type.accesstypeOpen Accessen_US

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