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For single-molecular junction, inherent energy mismatch between central molecule and electrodes requires a delicate balance between electronic and phonon transport properties. Based on a combination of density functional theory and...

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Based on MoC2 nanoribbons and poly-(terphenylene-butadiynylene) (PTB) molecules, we designed MoC2-PTB molecular spintronic devices and investigated their spin-dependent electron transport properties by using spin-polarized density functional theory and non-equilibrium Green's...

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