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Showing 1 to 6 of 6 for “"MBPT"”.
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Optical and electronic properties of defective semiconductors from first principles calculations
… theory (DFT) and many-body perturbation theory (MBPT) to quantitatively describe trap state energies and optical excitation spectra of defective bulk gallium nitride (GaN) and monolayer germanium selenide (GeSe). GaN is a technologically important wide bandgap semiconductor used as a power …
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First principles modelling of tunnel field-effect transistors based on heterojunctions of strained Germanium/InGaAs alloys
… calculated at Many-Body Perturbation Theory (MBPT) level, is added to the potential line-up of a supercell structure containing the Ge/GaAs interface, calculated using Density Functional Theory (DFT). It was studied how the band alignment is affected by the disorder, the stoichiometry …
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Computational modeling of defects in nanoscale device materials
… supplemented with many body perturbation theory (MBPT) methods, of native defects in bulk and slab models of In0.53Ga0.47As. The latter consist of (100) - oriented surfaces passivated with A12O3. Our results indicate that the experimentally extracted midgap interface state density (Dit) peaks are …
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Electronic, Optical, and Thermal Properties of Reduced-Dimensional Semiconductors
… progress in many-body perturbation theory: MBPT) makes it possible to calculate excited-state properties, <italic>e.g.</italic>, quasiparticle: QP) band gap and optical excitations, by the first-principles approach based on DFT. Therefore, during my PhD study, I employed first-principles …
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Advancements in Monte Carlo many body methods
… correction with many-body perturbation theory (MBPT) is O (n k+3 ), with n being proportional to the molecular size. Additionally, many-body methods are typically cast into complex series of dense matrix-matrix multiplications, which is difficult to parallelize to millions of processors. Because …
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Computational investigation on polycyclic aromatic hydrocarbons in the molecular and solid phases
In this Thesis we discuss the effects of specific chemical functional- ization and partial/complete atomic substitution on the electronic (ground-/excited-state) and charge-transport properties of small or- ganic compounds of interest for molecular electronics. In particular, we considered several …