First-principles modeling of SiGe alloys and devices

In this presentation we will demonstrate how it is possible to compute properties of Si
_i-x
Ge
_x
alloys, using modern first-principles approaches which provide values for the band gaps in the entire range 0 ≤ x ≤ 1, as well as effective masses for Si and Ge (also when strain is applied) which all are in excellent agreement with experiments. These benchmarks show that appropriately chosen DFT methods can be used for predictive atomistic device simulations of e.g. SiGe FinFETs or nanowire FETs.