Surface Passivation in Empirical Tight Binding

DOI10.1109/TED.2016.2519042arXiv1507.08712WikidataQ57367780 ScholiaQ57367780MaRDI QIDQ6264091FDOQ6264091

Authors: Yu He, Yaohua Tan, Zhengping Jiang, Michael Povolotskyi, Gerhard Klimeck, Tillmann Kubis 

Publication date: 30 July 2015

Abstract: Empirical Tight Binding (TB) methods are widely used in atomistic device simulations. Existing TB methods to passivate dangling bonds fall into two categories: 1) Method that explicitly includes passivation atoms is limited to passivation with atoms and small molecules only. 2) Method that implicitly incorporates passivation does not distinguish passivation atom types. This work introduces an implicit passivation method that is applicable to any passivation scenario with appropriate parameters. This method is applied to a Si quantum well and a Si ultra-thin body transistor oxidized with SiO2 in several oxidation configurations. Comparison with ab-initio results and experiments verifies the presented method. Oxidation configurations that severely hamper the transistor performance are identified. It is also shown that the commonly used implicit H atom passivation overestimates the transistor performance.

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