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Scaling of semiconductor devices has reached a stage where it has become absolutely imperative to consider the quantum mechanical aspects of transport in these ultra small devices. In these simulations, often one excludes a rigorous band structure treatment, since it poses a huge computational challenge. We have proposed here an efficient method for calculating full three-dimensionally coupled quantum transport in nanowire transistors including full band structure. We have shown the power of the method by simulating hole transport in p-type Ge nanowire transistors. The hole band structure obtained from our nearest neighbor sp3s* tight binding Hamiltonian agrees well qualitatively with more complex and accurate calculations that take third nearest neighbors into account. The calculated I-V results show how shifting of the energy bands due to confinement can be accurately captured only in a full band full quantum simulation.
An approximate method based on adiabatic time dependent density functional theory (TDDFT) is presented, that allows for the description of the electron dynamics in nanoscale junctions under arbitrary time dependent external potentials. In this scheme
In a multi-layer electronic system, stacking order provides a rarely-explored degree of freedom for tuning its electronic properties. Here we demonstrate the dramatically different transport properties in trilayer graphene (TLG) with different stacki
We develop a quantum noise approach to study quantum transport through nanostructures. The nanostructures, such as quantum dots, are regarded as artificial atoms, subject to quasi-equilibrium fermionic reservoirs of electrons in biased leads. Noise o
The task of finding the smallest energy needed to bring a solid to its onset of mechanical instability arises in many problems in materials science, from the determination of the elasticity limit to the consistent assignment of free energies to mecha
We introduce a simple but efficient method for grand-canonical twist averaging in quantum Monte Carlo calculations. By evaluating the thermodynamic grand potential instead of the ground state total energy, we greatly reduce the sampling errors caused