Theory of HfO2-based high-k dielectric gate stacks

Abstract

Continuous scaling in semiconductor technology, associatsed with Moore's law, brought new materials in every functional element of Si-based metal-oxide-semiconductor (MOS) field effect transistors (FET). In particular, for a gate dielectric instead of traditional SiO2 new HfO 2-based oxides with higher dielectric constants are now used. The introduction of these so-called high-k dielectrics opened the possibility of using high mobility semiconductors instead of Si in MOS technology. In this chapter we discuss density functional calculations of high-k oxides hafnia and zironia. After briefly describing theoretical methods used in our calculations we discuss the bulk properties, surfaces and interfaces of hafnia and zirconia relevant to advanced gate stack engineering. © 2010 Springer US.