Barrier height determination of silicide-silicon contact by hybrid density functional simulation

Accurate prediction of the Schottky barrier heights (SBHs) from first principles is important for contact and device technologies. Ab initio simulations based on widely used local density approximation and generalized gradient approximation significantly underestimate the SBHs. By modeling CoSi2-Si and NiSi2-Si contacts using the Heyd-Scuseria-Ernzerhof (HSE) hybrid functional calculations, we demonstrate that HSE hybrid functional simulations can predict the SBHs in agreement with experiments. Furthermore, the effects of interfacial dopants and metal induced gap states are examined by ab initio hybrid functional simulations.