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Empirical Tight-binding Parameterization of SmSe in the sp3d5f7s* model

By Zhengping Jiang1, Marcelo Kuroda2, Yaohua Tan1, Dennis M. Newns2, Michael Povolotskyi1, Timothy Boykin3, Tillmann Christoph Kubis1, Gerhard Klimeck1, Glenn J. Martyna2

1. Purdue University 2. Physical Sciences, IBM TJ Watson Research Center 3. University of Alabama in Huntsville

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Abstract

The Empirical Tight Binding(ETB) method is widely used in atomistic device simulations. The reliability of such simulations depends very strongly on the choice of basis sets and the ETB parameters.

The Piezoelectronic Transistor (PET) has been proposed as a post-CMOS device for fast, low-power switching. In this device the piezoresistive channel is metalized via the expansion of a relaxor piezoelectric element. The mixed-valence compound SmSe is a good choice of PET channel material because of its isostructural pressure-induced Metal Insulator Transition (MIT), well characterized in bulk single crystals. To predict and optimize the performance of a realistic, nano-scaled PET based on SmSe requires the understanding of quantum confinement, tunneling, and metal interface effect.

In this work, a computationally efficient empirical tight binding (ETB) model is developed for SmSe to study quantum transport in SmSe systems and the scaling limit of PET channel lengths. Modulation of the SmSe band gap under pressure is successfully captured by ETB.

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IBM PhD fellowship

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Researchers should cite this work as follows:

  • Zhengping Jiang; Marcelo Kuroda; Yaohua Tan; Dennis M. Newns; Michael Povolotskyi; Timothy Boykin; Tillmann Christoph Kubis; Gerhard Klimeck; Glenn J. Martyna (2013), "Empirical Tight-binding Parameterization of SmSe in the sp3d5f7s* model," http://nanohub.org/resources/17369.

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