First-principles electron transport with phonon coupling: Large scale at low cost

Phonon-assisted tunneling plays a crucial role in sub-10-nanometer gate-length devices. Here, the authors present a first-principles special thermal displacement method that bridges the models used independently in molecular electronics and in device simulations. The method is conceptually simple and much more efficient than any existing first-principles transport method, enabling modeling of realistic rectifiers and transistors with account of electron-phonon coupling. The results are in excellent agreement with both experiments and state-of-the-art perturbation theory calculations discussed in the paper, demonstrating that the method is an appealing design tool for next-generation devices and nanomaterials.