Damle Prashant Subhash Ph D Purdue University May Nanoscale device modeling from MOSFETs to molecules Major Professor Supriyo Datta This thesis presents a rigorous yet practical approach to model quantum transport in nanoscale electronic devices As conventional metal oxide semiconductor devices shrink below the one hundred nanometer regime quantum mechanical e ects are be ginning to play an inc...

Over the recent years, numerical modelling and computer based simulation of the properties of carbon nanotubes have become the focal points of research in computational nano-science. In this paper, we present the computational studies about the mechanical and transport properties of armchair (4, 4) and zigzag (4, 0) single walled carbon nanotubes (SWCNT). Unlike other materials, carbon nanotube...

In this work, we demonstrated the logic gate design using pyrrole based single molecular field effect transistor (FET) for the first time. The semi empirical quantum transport method, which is applying non-equilibrium Green’s function (NEGF) in combination with self-consistent extended Huckel theory (SCEHT), has been adopted to study the charge transport characteristics of a modeled device. By ...

In this work, we have studied thermoelectric properties of monolayer and fewlayer MoS2 in both armchair and zigzag orientations. Density functional theory (DFT) using non-equilibrium Green's function (NEGF) method has been implemented to calculate the transmission spectra of mono- and fewlayer MoS2 in armchair and zigzag directions. Phonon transmission spectra are calculated based on parameteri...

The use of γ-graphyne-1 nanotubes (GyNTs) in tunneling field effect transistors (TFETs) suppresses ambipolarity and enhances the subthreshold swing (\(\mathrm{SS}\)) TFETs, due to large energy band gap high electron effective mass GyNTs. In this research, analysis structural, electronic thermoelectric properties family under deformation potential (DP) approach reveals that electron–phonon mean ...

Asymmetric I /V curves with respect to the polarity of the voltage bias were observed in the Hg /Au junctions containing bilayers of alkanethiols of different chain length. A larger current resulted when a negative bias was applied to the metal carrying a longer chain alkanethiol monolayer. This behavior is simulated using a single molecule junction model, within the frameworks of the extended ...

We describe how to obtain electronic transport properties of disordered graphene, including the tight binding model and nearest neighbor hopping. We present a new method for computing, electronic transport wave function and Greens function of the disordered Graphene. In this method, based on the small rectangular approximation, break up the potential barriers in to small parts. Then using the f...

we describe how to obtain electronic transport properties of disordered graphene, including the tight binding model and nearest neighbor hopping. we present a new method for computing, electronic transport wave function and greens function of the disordered graphene. in this method, based on the small rectangular approximation, break up the potential barriers in to small parts. then using the f...