In the structure of the TBT monomer, thiophene serves as the backbone, while benzenethiol acts as a side chain. Unlike the small organic molecules, TBT is non-planar with a 34.31 • angle between the planes of the benzenethiol and thiophene. Therefore, we aligned benzenethiol in x -y plane and oriented thiophene at 34.31 • angle relative to the x -y plane (see Fig. ).