Quantum Transport Simulations in Nanoscale Electronic Devices

Quantum transport simulations provide a detailed understanding of electron flow in devices whose critical dimensions approach a few nanometres. At these scales, classical drift–diffusion models fail to capture key phenomena such as quantum confinement, tunnelling and wave interference. Techniques that couple the non-equilibrium Green’s function (NEGF) formalism to Poisson’s equation or density functional theory (DFT) enable atomistic-level predictions of current–voltage characteristics, contact resistance and scattering effects from phonons or structural imperfections. Tight-binding Hamiltonians and Wannier-function approaches offer a balance between computational tractability and accuracy, allowing the study of materials ranging from conventional semiconductors to two-dimensional crystals, topological insulators and emerging heterostructures. Such simulations guide the design of ultra-scaled transistors, low-power logic elements and sensors by quantifying the influence of metal-semiconductor interfaces, contact geometries and electrostatic gating. Recent advances include automated parameterisation of empirical models through machine learning, open-source software frameworks, and multiscale coupling to external geometry and mesh generators. These developments are essential for engineering next-generation nanoelectronic devices with tailored performance, energy efficiency and functionality in quantum computing, communications and flexible electronics.

Research from Nature Portfolio

Studies of two-dimensional topological insulator field-effect transistors have demonstrated robust ballistic transport in edge states despite phonon scattering and structural imperfections. By modulating the Fermi level within the bulk bandgap, researchers achieved on-currents maintained under realistic disorder and off-currents more than two orders of magnitude lower. The work reveals negative differential resistance at high bias and confirms that complementary n- and p-type devices can exploit topological protection for low-power, high-speed circuits in ultrascaled architectures.

Quantum Transport Simulations in Nanoscale Electronic Devices publication trend

The graph below shows the total number of articles in quantum transport simulations in nanoscale electronic devices across all publications each year (not limited to Nature Index journals).

Technical terms

Non-equilibrium Green’s function (NEGF): A quantum-mechanical framework for modelling electron transport in open systems under bias.

Tight-binding Hamiltonian: A matrix representation of electronic states using atomic-orbital overlaps and empirical parameters for efficient large-scale simulations.

Schottky barrier: The energy barrier at a metal–semiconductor interface that impedes carrier injection.

Contact resistance: The resistance to current flow at the interface between a metallic electrode and a semiconductor channel.

Ballistic transport: Carrier propagation through a device without scattering, preserving phase coherence.

References

1. Imperfect two-dimensional topological insulator field-effect transistors. Nature Communications (2017).
2. Jiezi: An open-source Python software for simulating quantum transport based on non-equilibrium Green's function formalism. Computer Physics Communications (2024).
3. Fundamentals of low-resistive 2D-semiconductor metal contacts: an ab-initio NEGF study. npj 2D Materials and Applications (2023).
4. Optimum Contact Configurations for Quasi-One-Dimensional Phosphorene Nanodevices. Nanomaterials (2023).
5. Machine learned environment-dependent corrections for a spds∗ empirical tight-binding basis. Machine Learning: Science and Technology (2024).