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- W3044754698 abstract "In this research, using nonequilibrium green's function (NEGF) integrated with density functional theory (DFT), we investigated the electronic transport properties of a bicyclic aziridine (2-nIiitro-4-(6-(4-nitrophenyl)-4-phenyl-1,3-diaza-bicyclo[3.1.0]hex-3-en-2-yl)phenol) molecular wire. The title molecule can be converted between two open and closed forms. The electronic transmission factors, spatial spreading of molecular projected self-consistent Hamiltonian (MPSH) orbitals, on-off ratio, I–V characteristics, the alteration of the electrode materials, Y, (Y = Au, Ag, and Pt), and HOMO–LUMO gaps relevant to these forms are thoroughly discussed. It can be concluded that due to the deformation of the title molecule (open → closed), there is a noticeable change in conductivity." @default.
- W3044754698 created "2020-07-29" @default.
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- W3044754698 date "2020-10-01" @default.
- W3044754698 modified "2023-09-24" @default.
- W3044754698 title "Electronic transport properties of 2-nIiitro-4-(6-(4-nitrophenyl)-4-phenyl-1,3-diaza-bicyclo[3.1.0]hex-3-en-2-yl)phenol: A light-driven molecular switch" @default.
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- W3044754698 doi "https://doi.org/10.1016/j.ijleo.2020.165295" @default.
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