Ab-initio-driven prediction of puckered penta-like PdPSeX (X O, S, Te) Janus monolayers: Study on the electronic, optical, mechanical and photocatalytic properties
A. Bafekry, M. Faraji, Mohamed M. Fadlallah, Hamad Rahman Jappor, Nguyen N. Hieu, Mitra Ghergherehchi, D. Gogova
Topics & Concepts
JanusMonolayerAb initioDensity functional theoryBand gapMaterials scienceSemiconductorPhononAb initio quantum chemistry methodsHybrid functionalDirect and indirect band gapsElectronic structureMolecular physicsComputational chemistryCondensed matter physicsChemistryNanotechnologyOptoelectronicsMoleculePhysicsOrganic chemistry2D Materials and ApplicationsMXene and MAX Phase MaterialsBoron and Carbon Nanomaterials Research