The electronic and transport characteristics of protonated derivatives of naphthalocyanine(Nc)were investigated using density functional theory and non-equilibrium Green's functions.The results indicate that the p...The electronic and transport characteristics of protonated derivatives of naphthalocyanine(Nc)were investigated using density functional theory and non-equilibrium Green's functions.The results indicate that the protonation of external meso-N atoms of Nc preserves its planar structure and is energetically more favorable than the protonation of internal isoindole-N atoms.The protonation shifts the energy levels of system's frontier molecular orbitals closer to the Fermi level,thus creating channels for electron transport.In contrast with the semiconductor transport properties of H2Nc,its protonation products respond more sensitively to bias and exhibit negative differential resistance phenomena at specific bias.展开更多
基金This project was supported by the Science and Technology Project of Jilin Provincial Education Department(JJKH20220828KJ)the Natural Science FoundationofChangchunNormal University(2020-005).
基金supported by the Postgraduate Inovation Programme of Changchun Wormal University(YJSCX202424)the Science and Technology Project of Jilin Provincial Education Department(JJKH20220828KJ)the Natural Science Foundation of Changchun Normal University(2020-005).
文摘The electronic and transport characteristics of protonated derivatives of naphthalocyanine(Nc)were investigated using density functional theory and non-equilibrium Green's functions.The results indicate that the protonation of external meso-N atoms of Nc preserves its planar structure and is energetically more favorable than the protonation of internal isoindole-N atoms.The protonation shifts the energy levels of system's frontier molecular orbitals closer to the Fermi level,thus creating channels for electron transport.In contrast with the semiconductor transport properties of H2Nc,its protonation products respond more sensitively to bias and exhibit negative differential resistance phenomena at specific bias.
