Surface Passivation in Empirical Tight Binding

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He, Yu ; Tan, Yaohua ; Jiang, Zhengping ; Povolotskyi, Michael ; Klimeck, Gerhard ; Kubis, Tillmann (2015)
  • Related identifiers: doi: 10.1109/TED.2016.2519042
  • Subject: Condensed Matter - Materials Science | Condensed Matter - Mesoscale and Nanoscale Physics | Mathematical Physics | Physics - Computational Physics

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 ... View more
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