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An Improved Tight-Binding Model For Phosphorene, Kursti Delello

Honors Undergraduate Theses

The intent of this thesis is to improve upon previously proposed tight-binding models for one dimensional black phosphorus, or phosphorene. Previous models offer only a qualitative analysis of the band structure of phosphorene, and fail to fully realize critical elements in the electronic band structure necessary for transport calculations. In this work we propose an improved tight-binding model for phosphorene by including up to eight nearest-neighbor interactions. The efficacy of the model is verified by comparison with DFT-HSE06 calculations, and the anisotropy of the effective masses in the armchair and zigzag directions is considered.