QuantumATK Case Study: Realistic Rectifiers & Transistors

Concept

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 [1]. Thus, STD-Landauer is an appealing atomistic design tool for next-generation devices and nanomaterials.

Relevant resources

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 [1]. You can use QuantumATK NanoLab graphical user interface to construct systems investigated in the paper [1], 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 [3], were presented by Synopsys QuantumATK Group  at the International Workshop on Computational Nanotechnology (http://iwcn2017.iopconfs.org/home)

References

[1] 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.

[2] 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).

[3] 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