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Ab initio techniques are used to calculate the effective work function (Weff)of a TiN/HfO2/SiO2/Si stack representing a metal-oxide-semiconductor (MOS)transistor gate taking into account first order many body effects. The requiredband offsets were calculated at each interface varying its composition. Finallythe transitivity of LDA calculated bulk band lineups were used and completed byMBPT bulk corrections for the terminating materials (Si and TiN) of the MOSstack. With these corrections the ab initio calculations predict a Weff of aTiN metal gate on HfO2 to be close to 5.0 eV.

Ab initio calculation of Effective Work Functions for a TiN/HfO2/SiO2/Si transistor stack