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Posted October 26, 2017
Synopsys QuantumATK Group and a group of researchers at the Technical University of Denmark present a new large scale at low cost “Special Thermal Displacement (STD)-Landauer” method  for treating electron-phonon coupling (EPC) effects. EPC, such as Phonon-assisted tunneling, plays a central role in the performance of ultra-scaled electronic devices and is one of the major challenges from the viewpoint of both experiments and simulations. The method is conceptually simple (see the concept below) and much more efficient than any existing first-principles transport methods including EPC for enabling first-principles modeling of realistic rectifiers and transistors.
Agreement with experiments
Current-voltage (I-V) characteristics calculated for the 2D Si n-i-n double gated MOSFET, silicon p-n junction and carrier mobilities calculated for Si nanowire and bulk are in excellent agreement with both experiments and state-of-the-art perturbation theory calculations for EPC discussed in the paper . Thus, STD-Landauer is an appealing atomistic design tool for next-generation devices and nanomaterials.
Case study: Have a look at the case study calculating I-V characteristics and Projected Local Density of States (PLDOS) for a silicon p-n junction device with the STD-Landauer method which we prepared following this paper . You can use QuantumATK NanoLab graphical user interface to construct systems investigated in the paper , 2D Si n-i-n double gated MOSFET, silicon p-n junction, Si nanowire and bulk.
STD-Landauer method and another method for including EPC, MD-Landauer , were presented by Synopsys QuantumATK Group at the International Workshop on Computational Nanotechnology (http://iwcn2017.iopconfs.org/home)
 T. Gunst, T. Markussen, M. L. N. Palsgaard, K. Stokbro and M. Brandbyge, “First principles electron transport with phonon coupling: Large scale at low cost”, Phys. Rev. B 96, 161404 (R) (2017) arXiv, pages 1706.09290, 2017. URL: arXiv:1706.09290.
 M. Zacharias and F. Giustino, "One-shot calculation of temperature-dependent optical spectra and phonon-induced band-gap renormalization", Phys. Rev. B 94, 075125 (2016).
 T. Markussen, M. Palsgaard, D. Stradi, T. Gunst, M. Brandbyge and K. Stokbro, "Electron-phonon scattering from Green's function transport combined with molecular dynamics: Applications to mobility predictions", Phys. Rev. B 95, 245210 (2017) arXiv, pages 1701.02883v1, 2017. URL: arXiv:1701.02883
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