Understanding the intercalation and rectification effects in gold supported graphene/PtSe₂ heterostructure

Autor(es)

Miwa, Roberto H. ; Kuritza, Danilo P. ; Padilha, Jose E. ; de Lima, F. Crasto ; Fazzio, A.

• Tipo de documento: Artigo Científico
• Fonte: Journal of Applied Physics; v. 138, n. 9, p. 6-pg., 2025-09-07.

Resumo

In this work, we have performed an ab initio study of the structural, electronic, and electronic transport properties of the graphene/PtSe 2 (G/PtSe (2) ) heterobilayer in contact with the metallic Au(111) surface: (i) G/PtSe (2) /Au and (ii) Au/G/PtSe 2 /Au. In (i), our total energy results corroborate the recent experimental findings regarding PtSe 2 intercalation between graphene and the Au(111) surface. The G/PtSe 2 /Au system is characterized by the formation of metallic interface states and the metallization of the PtSe (2) ML, whereas in PtSe (2 )/G/Au, the PtSe (2 ) ML preserves its semiconducting character. Based on the computation of the current by a self-consistent transport at a finite bias and integrated according to the Landauer-B & uuml;ttiker scheme, in (ii), we show that Au/G/PtSe (2) /Au presents a current rectification property. We believe that our findings bring important contributions to the (atomic scale) understanding of the interface properties in 2D/metal systems. (AU)

• Processo FAPESP: 24/00989-7 - Centro de Pesquisa em Engenharia Molecular para Materiais Avançados (CEMol)
• Beneficiário: Edson Roberto Leite
• Modalidade de apoio: Auxílio à Pesquisa - Centros de Pesquisa, Inovação e Difusão - CEPIDs
• Processo FAPESP: 23/09820-2 - Design de materiais: dos materiais quânticos às aplicações em energia
• Beneficiário: Gustavo Martini Dalpian
• Modalidade de apoio: Auxílio à Pesquisa - Temático