title: Single-molecular diodes based on opioid derivatives.
abstract: We propose an efficient single-molecule rectifier based on a derivative of opioid. Electron transport properties are investigated within the non-equilibrium Green's function formalism combined with density functional theory. The analysis of the current-voltage characteristics indicates obvious diode-like behavior. While heroin presents rectification coefficient R>1, indicating preferential electronic current from electron-donating to electron-withdrawing, 3 and 6-acetylmorphine and morphine exhibit contrary behavior, R<1. Our calculations indicate that the simple inclusion of acetyl groups modulate a range of devices, which varies from simple rectifying to resonant-tunneling diodes. In particular, the rectification rations for heroin diodes show microampere electron current with a maximum of rectification (R=9.1) at very low bias voltage of ∼0.6 V and (R=14.3)∼1.8 V with resistance varying between 0.4 and 1.5 M Ω. Once most of the current single-molecule diodes usually rectifies in nanoampere, are not stable over 1.0 V and present electrical resistance around 10 M. Molecular devices based on opioid derivatives are promising in molecular electronics.
authors.affiliation: Departamento de Física, Universidade Federal do Pará, Belém, PA, 66075-110, Brazil. siqueiramrs@ufpa.br.
authors.forename: M R S
authors.initials: MR
authors.lastname: Siqueira
authors.affiliation: Departamento de Física, Universidade Federal do Pará, Belém, PA, 66075-110, Brazil.
authors.forename: S M
authors.initials: SM
authors.lastname: Corrêa
authors.affiliation: Faculdade de Física, Universidade Federal do Sul e Sudeste do Pará, Marabá, PA, 68505-080, Brazil.
authors.forename: R M
authors.initials: RM
authors.lastname: Gester
authors.affiliation: Departamento de Física, Universidade Federal do Pará, Belém, PA, 66075-110, Brazil.
authors.forename: J
authors.initials: J
authors.lastname: Del Nero
authors.affiliation: Departamento de Física, Universidade Federal do Pará, Belém, PA, 66075-110, Brazil.
authors.forename: A M J C
authors.initials: AM
authors.lastname: Neto
mesh_terms: D000701:Analgesics, Opioid / Q000737:chemistry*; D004581:Electronics; D004583:Electrons
chemical_list: D000701:Analgesics, Opioid
keywords: Electron transport; Molecular electronics; Non-equilibrium Green’s functions; Opioids; Rectifying diode; Tunneling diode