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Density functional theory

Condensed Matter Physics

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First-Principles Studies Of Group Iv And Group V Related Two Dimensional Materials, Gaoxue Wang Jan 2016

First-Principles Studies Of Group Iv And Group V Related Two Dimensional Materials, Gaoxue Wang

Dissertations, Master's Theses and Master's Reports

Two dimensional (2D) materials have been extensively studied due to their novel properties and technologically important applications. Especially, the discovery of graphene has stimulated an avalanche of investigations to exploit its novel properties for applications at nanoscale. In the post-silicon era, graphene has been widely regarded as the most promising building blocks for the electronic devices. However, its metallic nature together with sensitivity to the environment leads to somewhat limited scope of applications. A finite band gap in a material is known to be essential for the fabrication of devices such as transistors. Such a limitation associated with graphene has …