Atomistic calculation of leakage current through ultra-thin metal-oxide
barriers
Leonardo R.C. Fonseca1 (

), Anatoli Korkin
1,
Xiaodong Zhang
2, Alexander A. Demkov
2, Andrey Knizhnik
3
 
1Motorola Inc.,
Semiconductor Product Sector,
2200 W. Broadway,
Mesa, Arizona, United States, 85202
 
2Motorola Inc.,
Physical Sciences Research Laboratory,
7700 S. River Parkway,
Tempe, Arizona, United States, 85284
3Kintech Technologies Ltd,
Kurtchatov Square 1,
Moscow, Russia, 123182
Combining self-consistently first-principles density functional theory(DFT)
and non-perturbative scattering theory for transport calculations,
we study leakage current through ultra-thin crystalline metal-oxides and
SiO2 barriers. In this talk we will introduce the method and describe its
implementation. Because DFT is a ground state theory, transport in the
conduction band can only be calculated approximately using this approach.
We will discuss and illustrate this issue and show how to obtain valuable
qualitative information not directly accessible to semiempirical
approaches. Calculated leakage current through prototype (c,t,m)-ZrO2 and
m-HfO2 barriers will be presented for defect-free barriers and in the
presence of impurities and crystal defects likely to be found in these
materials. We will show that higher leakage currents in Zr(Hf)O2 barriers
result from a vanishing Si/Zr(Hf)O2 conduction band offset. The presence
of a SiO2 interfacial layer between Si and Zr(Hf)O2, with its bigger
conduction band offset, decreases the leakage current.