Bioinspired peptide nanotubes have emerged as a brand new category of organic semiconductors employed in many nanotechnological applications. Trapped solvent, long-range ordering, and configurational versatility play important roles in the control and tuning of the electronic properties of these nanotubes. Here, the density-functional theory-based tight-binding approach is employed to study the impact of building block separation, caused by confined water molecules, on the geometry and electronic structure of phenylalanyl tryptophan nanotubes (PTNTs). The amount of water in the PTNT walls changes considerably the distance between the building blocks. This structural modification causes a modulation of the PTNT bandgap and changes its nature from indirect to direct. An effective control of the structure and electronic properties of these one-dimensional PTNTs can pave the way for potential applications in bioelectronic and medical devices.

仿生肽纳米管已成为一个全新的类别在许多纳米技术应用中使用的有机半导体。捕获溶剂、长程排序和构型多功能性在控制和调整这些纳米管的电子特性方面发挥着重要作用。在这里，采用基于密度泛函理论的紧束缚方法来研究由受限水分子引起的积木分离对苯丙氨酰色氨酸纳米管 (PTNT) 的几何形状和电子结构的影响。PTNT 壁中的水量会显着改变积木之间的距离。这种结构修改导致 PTNT 带隙的调制，并将其性质从间接变为直接。