Advanced DFT–NEGF Transport Techniques for Novel 2-D Material and Device Exploration Including HfS2/WSe2 van der Waals Heterojunction TFET and WTe2/WS2 Metal/Semiconductor Contact

2021/05/19 by A. Afzalian, Aryan Afzalian, E. Akhoundi +7 · 8 citations
Engineering · #Advancements in Semiconductor Devices and Circuit Design #Engineering physics #Heterojunction #Materials science #Molecule #Nanowire Synthesis and Applications #Optoelectronics #Physics #Quantum mechanics #Semiconductor materials and devices #van der Waals force

paper · doi:10.1109/ted.2021.3078412

openalex publication_date 2021/05/19 · openalex created_date 2021/05/24 · openalex updated_date 2026/08/05

Abstract

We present, here, advanced density functional theory and nonequilibrium Green’s function (DFT–NEGF) techniques that we have implemented in our ATOmistic MOdeling Solver (ATOMOS) to explore transport in novel materials and devices, particularly in van der Waals (vdW) heterojunction transistors. We describe our methodologies using plane-wave DFT, followed by a Wannierization step, and a linear combination of atomic orbital DFT that lead to orthogonal and nonorthogonal NEGF models, respectively. We then describe in detail our nonorthogonal NEGF implementation including the Sancho–Rubio method and electron–phonon (e–ph) scattering within a nonorthogonal framework. We also present our methodology to extract e–ph coupling from first principles and include them in our transport simulations. Finally, we apply our methods to the exploration of novel 2-D materials and devices. This includes 2-D material selection and the dynamically doped FET for ultimately scaled MOSFETS, the exploration of vdW tunneling field-effect transistors (TFETs), in particular the HfS2/WSe2TFET that could achieve high ON-current levels, and the study of Schottky barrier height and transport through a metal-semiconducting WTe2/WS2vdW junction transistor.

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• Electric Field and Strain Tuning of 2D Semiconductor van der Waals Heterostructures for Tunnel Field-Effect Transistors. [europepmc]
• The Impact of Electron Phonon Scattering, Finite Size and Lateral Electric Field on Transport Properties of Topological Insulators: A First Principles Quantum Transport Study. [europepmc]
• Optimum Contact Configurations for Quasi-One-Dimensional Phosphorene Nanodevices. [europepmc]
• CMOS Scaling for the 5 nm Node and Beyond: Device, Process and Technology. [europepmc]
• Two-Dimensional Materials, the Ultimate Solution for Future Electronics and Very-Large-Scale Integrated Circuits. [europepmc]
• Preparation and Performance Exploration of MoS 2 /WSe 2 Van Der Waals Heterojunction Tunneling Field-Effect Transistor. [europepmc]

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