Novel Gate Dielectric Materials: Perfection Is Not Enough

Press Release, 15 October 2007

For the first time theoretical modeling has provided a glimpse into how promising dielectric materials are able to trap charges, which may affect the performance of advanced electronic devices. This is revealed in a paper published on the 12th October in Physical Review Letters by researchers at the London Centre for Nanotechnology and SEMATECH, a company in Austin, Texas.

In the constant quest for miniaturization, transistors and all their components continue to decrease in size. With them so has the thickness of a component material known as the gate dielectric – typically a thin layer of silicon dioxide, which has now been in use for decades. Unfortunately as its thickness decreases further, silicon dioxide starts to leak current, leading to unwieldy power consumption and reduced reliability. Scientists hope that this material can be replaced with others, known as high-dielectric constant (or high-k) dielectrics, which mitigate the leakage effects at these tiny scales.

Metal oxides with high-k have attracted tremendous interest due to their application as novel materials in the latest generation devices. The impetus for their practical introduction would be further helped if their ability to capture and trap charges and subsequent impact on instability of device performance was better understood. It has long been believed that these charge trapping properties originate from structural imperfections in materials themselves.

However, as is theoretically demonstrated in this publication, even if the structure of the high-k dielectric material is perfect, the charges (either electrons or the absence of electrons – known as holes) may experience self-trapping. They do so by forming polarons – a polarizing interaction of an electron or hole with the perfect surrounding lattice. This “creates an energy well that traps the charge, just like a deformation of a thin rubber film traps a billiard ball” explained Professor Alexander Shluger of the London Centre for Nanotechnology and the Department of Physics & Astronomy at UCL.

PRL_oct07_gatedielectricsImage 1: Left – illustration of the displacement of hafnium atoms (white) in the structure of hafnium oxide to accommodate the presence of the self-trapped hole in the oxygen atom (red). Right – quantum mechanics view of the probability of finding a hole near certain atoms (larger blue structures represent higher probability)

The resulting prediction is that at low temperatures electrons and holes in these materials can move by hopping between trapping sites rather than propagating more conventionally as a wave. This can have important practical implications for the materials’ electrical properties. In summary, this new understanding of the polaron-formation properties of the transition metal oxides may open the way to suppressing undesirable characteristics in these materials.
The work at the London Centre for Nanotechnology and UCL Department of Physics & Astronomy was funded by the EPSRC. Access to computer time on the HPCx facility was awarded to the Materials Chemistry Consortium with funding from the EPSRC.

The article “Theoretical Prediction of Intrinsic Self-Trapping of Electrons and Holes in Monoclinic HfO2”, authored by D. Muñoz Ramo1, A. L. Shluger1, J. L. Gavartin2, and G. Bersuker3 was published in Physical Review Letters volume 99 issue 15, page 155504, on the 12 October 2007 [link to article]

  1. London Centre for Nanotechnology and Department of Physics and Astronomy, University College London
  2.  Accelrys, Cambridge, UK
  3.  SEMATECH, Austin, USA

About the London Centre for Nanotechnology
The London Centre for Nanotechnology is a joint enterprise between University College London and Imperial College London. In bringing together world-class infrastructure and leading nanotechnology research activities, the Centre aims to attain the critical mass to compete with the best facilities abroad. Furthermore by acting as a bridge between the biomedical, physical, chemical and engineering sciences the Centre will cross the 'chip-to-cell interface' - an essential step if the UK is to remain internationally competitive in biotechnology. Website:

About UCL
Founded in 1826, UCL was the first English university established after Oxford and Cambridge, the first to admit students regardless of race, class, religion or gender, and the first to provide systematic teaching of law, architecture and medicine. In the government’s most recent Research Assessment Exercise, 59 UCL departments achieved top ratings of 5* and 5, indicating research quality of international excellence.

UCL is the fourth-ranked UK university in the 2006 league table of the top 500 world universities produced by the Shanghai Jiao Tong University. UCL alumni include Mahatma Gandhi (Laws 1889, Indian political and spiritual leader); Jonathan Dimbleby (Philosophy 1969, writer and television presenter); Junichiro Koizumi (Economics 1969, Prime Minister of Japan); Lord Woolf (Laws 1954, Lord Chief Justice of England & Wales); Alexander Graham Bell (Phonetics 1860s, inventor of the telephone), and members of the band Coldplay. Website:

For 20 years, SEMATECH® ( has set global direction, enabled flexible collaboration, and bridged strategic R&D to manufacturing. Today, we continue accelerating the next technology revolution with our nanoelectronics and emerging technology partners.

About Accelrys
Accelrys develops and commercializes Scientific Business Intelligence software for the integration, mining, analysis, modeling and simulation, management and interactive reporting of scientific data. Our solutions are used by biologists, chemists, materials scientists, and information technology professionals for product design as well as drug discovery and development. Our technology and services are designed to meet the needs of today’s leading research and development organizations (

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