METHOD DEVELOPMENT IN THE NEGF FRAMEWORK: MAXIMALLY LOCALIZED WANNIER FUNCTION AND BÜTTIKER PROBE FOR MULTI-PARTICLE INTERACTION

The work involves two new method implementation and application in the Quantum transport community for nano-scale electronic devices.

First method: Ab-initio Tight-Binding(TB)

As the surfacing of novel 2D materials, layers can be stacked freely on top of each other bound by Van der Waals force with atomic precision. New devices created with unique characteristics will need the theoretical guidance. The empirical tight-binding method is known to have difficulty accurately representing Hamiltonian of the 2D materials. Maximally localized Wannier function(MLWF) constructed directly from ab-initio calculation is an efficient and accurate method for basis construction. Together with NEGF, device calculation can be conducted. The implementation of MLWF in NEMO5 and the application on 2D MOS structure to demystify interlayer coupling are addressed.

Second method: Büttiker-probe Recombination/Generation(RG) method:

The non-equilibrium Green function (NEGF) method is capable of nanodevice performance predictions including coherent and incoherent effects. To treat incoherent scattering, carrier generation and recombination is computationally very expensive. In this work, the numerically efficient Büttiker-probe model is expanded to cover recombination and generation effects in addition to various incoherent scattering processes. The capability of the new method to predict nanodevices is exemplified with quantum well III-N light-emitting diodes and photo-detector. Comparison is made with the state of art drift-diffusion method. Agreements are found to justify the method and disagreements are identified attributing to quantum effects.

The two menthod are individually developed and utilized together to study BP/MoS2 interface. In this vertical 2D device, anti-ambipolar(AAP) IV curve has been identified experimentally with different explanation in the current literature. An atomistic simulation is performed with basis generated from density functional theory. Recombination process is included and is able to explain the experiment findings and to provide insights into 2D interface devices.