Single‐molecule electronics is a promising solution for electronic device miniaturization. While controllable molecular logic gates are particularly attractive because they are the primary element and can accomplish logical operation reliable and repeatedly for practical application. Here, a brand‐new molecule, which is constructed from a light‐switchable azobenzene unit and proton‐switchable pyrimidine unit, is reported. The electronic transport properties of the molecule are theoretically investigated by density functional theory (DFT) combined with non‐equilibrium Green's function method (NEGF). The calculated current–voltage curves show that the molecule system produces a low resistance only when the ultraviolet (UV) light and acid solution are applied, otherwise, a high resistance will be obtained. Therefore, the molecule system can behave as a single‐molecule AND logic gate which can be controlled by two orthogonal inputs: protonation and light. This work demonstrates a feasible perspective for creating single‐molecule logic gate device.

中文翻译：

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通过光学和酸碱控制实现单分子和逻辑门

单分子电子学是电子设备小型化的有前途的解决方案。可控分子逻辑门之所以特别吸引人，是因为它们是主要元素，可以可靠地重复执行逻辑操作，以供实际应用。在这里，报道了一种由光可转换的偶氮苯单元和质子可转换的嘧啶单元构成的全新分子。通过密度泛函理论（DFT）结合非平衡格林函数方法（NEGF），从理论上研究了分子的电子传输性质。计算出的电流-电压曲线表明，仅当施加紫外线和酸溶液时，分子系统才会产生低电阻，否则将获得高电阻。因此，分子系统可以表现为单分子AND逻辑门，可以通过两个正交输入控制：质子化和光。这项工作展示了创建单分子逻辑门器件的可行观点。