Date of Award


Document Type


Degree Name

Doctor of Philosophy (PhD)

Legacy Department

Mechanical Engineering


Dr. Gang Li

Committee Member

Dr. Lonny L. Thompson

Committee Member

Dr. Mohammed Daqaq

Committee Member

Dr. Pingshan Wang

Committee Member

Dr. Jian He


The nanotechnology today is continuously boosting the application of nanostructured materials in the development and innovation of electronic devices, such as Nano &ndash Electromechanical Systems (NEMS), electrical transistors, thermoelectric devices, and solar cells. Due to the size miniaturization, quantum mechanical effects play important roles in the performance of such devices. To correctly capture the quantum mechanical effects and understand how these effects influence the electrostatic and electrical transport properties of nanomaterials, efficient and accurate computational models are highly desirable. Currently, the commonly used model for electrostatic analysis of nanoscale devices is based on self &ndash consistent solution of the effective &ndash mass Schroedinger equation coupled with the Poisson equation. However, a major drawback of this model is its inefficiency to simulate systems with large Degrees of Freedom (DOFs). To reduce the computational cost, in this thesis, two Component Mode Synthesis (CMS) approaches, namely the fixed &ndash interface CMS and the free &ndash interface CMS, are incorporated into the Schroedinger &ndash Poisson model to speed up the electrostatic analysis in nanostructures. The new model is employed to analyze the quantum electrostatics in both nanowires and FinFETs. Numerical results demonstrate the superior computational performance in terms of efficiency and accuracy. In addition to the electrostatic analysis, carrier transport in nanostructures with perturbation from quantum effects also merits careful consideration. Among the computational models developed for quantum mechanical carrier transport analysis, the Non &ndash Equilibrium Green &rsquo s Function (NEGF) coupled with Poisson equation has gained vast application in both ballistic and diffusive transport analysis of nanodevices. In this thesis, the NEGF model is expanded to include mechanical strain and carrier scattering effects. Two important multiphysics systems are investigated in this work. We first study the effect of mechanical strain on the electrical conductivity of Si/Si 1 &minus x Ge x nanocomposite thin films. The strain effect on the bandstructures of nano &ndash thin films is modeled by a degenerate two &ndash band k · p theory. The strain induced bandstructure variation is then incorporated in the NEGF &ndash Poisson model. The results introduce new perspectives on electrical transport in strained nano &ndash thin films, which provides useful guidance in the design of flexible electronics. Secondly, nanoporous Si as an efficient thermoelectric material is studied. The Seebeck coefficient and electrical conductivity of nanoporous Si are computed by using the NEGF &ndash Poisson model with scatterings modeled by Buttiker probes. The phonon thermal conductivity is obtained by using a Boltzmann Transport Equation (BTE) model while the electron thermal conductivity is captured by the Wiedemann &ndash Franz law. The thermoelectric figure of merit of nanoporous Si is computed for different doping density, porosities, temperature and pore size. An optimal combination of the material design parameters is explored and the result proves that nanoporous Si has better thermoelectric properties than its bulk counterpart. In the electrical transport analysis of nanomaterials, we found that the standard NEGF &ndash Poisson model using the Finite Difference (FD) method has a high computational cost, and is inapplicable to devices with irregular geometries. To overcome these difficulties, an accelerated Finite Element Contact Block Reduction (FECBR) method is developed in this thesis. The performance of the accelerated FECBR is evaluated through the simulation of two types of electronic devices: taper &ndash shaped DG &ndash MOSFETs and DG &ndash MOSFETs with Si/SiO 2 interface roughness. Numerical results show that the accelerated FECBR can be applied to model ballistic carrier transport in devices with multiple leads, arbitrary geometry and complex potential profile. The accelerated FECBR significantly improves the flexibility and efficiency of electrical transport analysis of nanomaterials and nanodevices.

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