Vibrational Properties of Defective Oxides and 2D Nanolattices: Insights from First-Principles Simulations

Ge and III–V compounds, semiconductors with high carrier mobilities, are candidates to replace Si as the channel in MOS devices. 2D materials – like graphene and MoS_2 – are also envisioned to replace Si in the future.

This thesis is devoted to the first-principles modeling of the vibrational properties of these novel channel materials.

The first part of the thesis focuses on the vibrational properties of various oxides on Ge, making it possible to identify the vibrational signature of specif...