Abstract:Using density functional theory we examine the effect of Al and La incorporation on the electronic properties of the interface in the SiO 2 /HfO 2 high-k gate stacks recently introduced into the advanced modern field effect transistors. We show that La and Al doping have opposite effects on the band alignment at the SiO 2 /HfO 2 interface: while the Al ions, which substitute preferentially for Si in the SiO 2 layer, promote higher effective work function (EWF) values, the substitution of La for Hf decreases EWF. The analysis of the electronic structure of the doped interface suggests a simple relation between the electronegativity of the doping metal, screening properties of the interfacial layer and the band offset, which allows predicting qualitatively the effect of the high-k gate stack doping with a variety of metals on its EWF.