Research paperComputational DFTComputed PLDesignable exciton mixing through layer alignment in WS₂-graphene heterostructuresAmir Kleiner, Daniel Hernangómez-Pérez, Sivan Refaely-Abramson2024·10.1038/s41699-024-00484-7·arXiv:2401.17928AbstractWe use first-principles calculations to study the excitonic composition and absorption properties of WS2–graphene heterostructures as a function of interlayer alignment and the local strain resulting from it. We examine 0° and 30° twist configurations, showing that band alignment and symmetry breaking strongly affect exciton mixing, charge separation, and absorption broadening.Read more
Commensurate WS₂-graphene heterobilayer with 0° interlayer twist angle; periodic supercell uses 4×4 WS₂ and 5×5 graphene units.2 characterizations6 properties3 figuresSimulated Supercell DftWS₂Studied MaterialCStudied MaterialExpand
Commensurate WS₂-graphene heterobilayer with 30° interlayer twist angle; periodic supercell uses 4×4 WS₂ and √3×√3 graphene units.2 characterizations6 properties3 figuresSimulated Supercell DftWS₂Studied MaterialCStudied MaterialExpand
Research paperComputational DFTComputed PLDesignable exciton mixing through layer alignment in WS₂-graphene heterostructuresAmir Kleiner, Daniel Hernangómez-Pérez, Sivan Refaely-Abramson2024·10.1038/s41699-024-00484-7·arXiv:2401.17928AbstractWe use first-principles calculations to study the excitonic composition and absorption properties of WS2–graphene heterostructures as a function of interlayer alignment and the local strain resulting from it. We examine 0° and 30° twist configurations, showing that band alignment and symmetry breaking strongly affect exciton mixing, charge separation, and absorption broadening.Read more
Commensurate WS₂-graphene heterobilayer with 0° interlayer twist angle; periodic supercell uses 4×4 WS₂ and 5×5 graphene units.2 characterizations6 properties3 figuresSimulated Supercell DftWS₂Studied MaterialCStudied MaterialExpand
Commensurate WS₂-graphene heterobilayer with 30° interlayer twist angle; periodic supercell uses 4×4 WS₂ and √3×√3 graphene units.2 characterizations6 properties3 figuresSimulated Supercell DftWS₂Studied MaterialCStudied MaterialExpand
Research paperComputational DFTComputed PLDesignable exciton mixing through layer alignment in WS₂-graphene heterostructuresAmir Kleiner, Daniel Hernangómez-Pérez, Sivan Refaely-Abramson2024·10.1038/s41699-024-00484-7·arXiv:2401.17928AbstractWe use first-principles calculations to study the excitonic composition and absorption properties of WS2–graphene heterostructures as a function of interlayer alignment and the local strain resulting from it. We examine 0° and 30° twist configurations, showing that band alignment and symmetry breaking strongly affect exciton mixing, charge separation, and absorption broadening.Read more
Commensurate WS₂-graphene heterobilayer with 0° interlayer twist angle; periodic supercell uses 4×4 WS₂ and 5×5 graphene units.2 characterizations6 properties3 figuresSimulated Supercell DftWS₂Studied MaterialCStudied MaterialExpand
Commensurate WS₂-graphene heterobilayer with 30° interlayer twist angle; periodic supercell uses 4×4 WS₂ and √3×√3 graphene units.2 characterizations6 properties3 figuresSimulated Supercell DftWS₂Studied MaterialCStudied MaterialExpand
Research paperComputational DFTComputed PLDesignable exciton mixing through layer alignment in WS₂-graphene heterostructuresAmir Kleiner, Daniel Hernangómez-Pérez, Sivan Refaely-Abramson2024·10.1038/s41699-024-00484-7·arXiv:2401.17928AbstractWe use first-principles calculations to study the excitonic composition and absorption properties of WS2–graphene heterostructures as a function of interlayer alignment and the local strain resulting from it. We examine 0° and 30° twist configurations, showing that band alignment and symmetry breaking strongly affect exciton mixing, charge separation, and absorption broadening.Read more
Commensurate WS₂-graphene heterobilayer with 0° interlayer twist angle; periodic supercell uses 4×4 WS₂ and 5×5 graphene units.2 characterizations6 properties3 figuresSimulated Supercell DftWS₂Studied MaterialCStudied MaterialExpand
Commensurate WS₂-graphene heterobilayer with 30° interlayer twist angle; periodic supercell uses 4×4 WS₂ and √3×√3 graphene units.2 characterizations6 properties3 figuresSimulated Supercell DftWS₂Studied MaterialCStudied MaterialExpand
