Structural and electronic properties of H-k gate metal oxides, Catalyst, electrode and electrolyte design for solid oxide fuel cells, Structural and Electronic Properties of Amorphous Silicon Nitride and Silicon Oxynitride System

計畫名稱:Structural and electronic properties of H-k gate metal oxides, Catalyst, electrode and electrolyte design for solid oxide fuel cells, Structural and Electronic Properties of Amorphous Silicon Nitride and Silicon Oxynitride System

所屬單位:材料系

研究團隊:計算材料及多尺度模擬實驗室

計畫主持人:郭錦龍

資源需求:VASP, Materials Studio, Gaussian

使用期間:2008/06~

研究主題:
Structural and electronic properties of H-k gate metal oxides, Catalyst, electrode and electrolyte design for solid oxide fuel cells, Structural and Electronic Properties of Amorphous Silicon Nitride and Silicon Oxynitride System.

研究內容概述:
Our group research interest mainly focuses on the application of modern computational methods to solve problems of real scientific and technological importance, as well as the development of new computational methods and models if existing models prove to be inadequate. Over the recent years, significant theoretical and experimental efforts have been undertaken to increase the fundamental understanding of the synthesis, manipulation, and characterization, and, in turn, experimental control of the structural and electronic properties of nanostructured materials and systems. Nonetheless, many fundamental aspects of their synthesis, manipulation, and structures remain poorly understood, which may hamper the development of nanotechnology-based novel devices. At present, experimental techniques are still limited to providing complementary atomic-level, real space information. However, multi-scale modeling based on the integration of various modern computational methods such as Molecular Dynamics, Monte Carlo methods, and density functional theory (DFT), with proper experimental validation, can contribute greatly to (1)elucidating the complex underlying mechanisms of synthesis, manipulation, and characterization, (2) understanding the synthesis-structure-property relationship, (3) improving existing (or developing new) process technology. The primary goal of our research lies in developing a hierarchical multi-scale computational approach that covers multiple time- and length-scales to study many fundamental aspects of various materials and chemical systems. Based on this hierarchical multi-scale approach, we can develop a fundamental understanding of the synthesis, manipulation, and characterization of the structural and electronic properties of nanostructured materials and systems. This can be further utilized to guide the rational design of new materials, new chemicals and new catalysts, as well as the fabrication of nano-scale electronic and chemical devices.

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