Modeling the Physics and Chemistry of Interfaces in Nanodielectrics
The properties of nanodielectrics can be dominated by interfacial phenomena. This chapter reviews recent work performed using ab initio density functional theory (DFT) aimed at interfacial properties pertinent to dielectrics applications. We begin by providing an overview of the predictive power of modern DFT computations, followed by specific applications of these methods that could provide insights into the role played by interface chemistry at the atomic level. The electronic structure and dielectric constant across interfaces with atomic level resolution, electron-phonon interactions, stability of interfaces, and impurity segregation to interfaces are discussed.
KeywordsDensity Functional Theory Electronic Wave Function Schottky Barrier Height Valence Band Maximum Conduction Band Minimum
The authors would like to thank Dr. Steve Boggs for stimulating and useful discussions, and for a critical reading of this chapter. The authors also acknowledge financial support of their nanodielectrics research by the Office of Naval Research, the National Science Foundation, the ACS Petroleum Research Fund and the Electric Power Research Institute.
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