Based on non-equilibrium Green's function and density functional theory, a first-principles study of the transport properties of two benzene-pyridines sandwiching the σ barrier of ethyl is performed. Using symmetric leads, strong negative differential resistance (NDR) effects with high peak-to-valley ratios (PVRs) are present under low bias. When using asymmetric leads, the PVR can be modulated to higher value with the unchanging of voltage (V_peak) corresponding current peak (I_peak). Our investigations indicate that pyridine “alligator-clip” can be used as very good low bias molecular NDR devices.

中文翻译：

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一原理研究预测吡啶“配位体钳”为分子负差分电阻

基于非平衡格林函数和密度泛函理论，对两个夹有乙基σ屏障的苯吡啶的传输性质进行了第一性原理研究。使用对称引线，在低偏置下具有高峰谷比（PVR）的强负差分电阻（NDR）效果。当使用非对称引线时，可以将PVR调制为更高的值，而电压（V _peak）不变，而电流峰值（I _peak）不变。我们的研究表明，吡啶“配位体-夹子”可以用作非常好的低偏置分子NDR器件。