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arXiv · 1603.05266

Transferable tight binding model for strained group IV and III-V materials and heterostructures

Yaohua Tan·Michael Povolotskyi·Tillmann Kubis·Timothy B. Boykin·Gerhard Klimeck
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Abstract

It is critical to capture the effect due to strain and material interface for device level transistor modeling. We introduced a transferable sp3d5s* tight binding model with nearest neighbor interactions for arbitrarily strained group IV and III-V materials. The tight binding model is parameterized with respect to Hybrid functional(HSE06) calculations for varieties of strained systems. The tight binding calculations of ultra small superlattices formed by group IV and group III-V materials show good agreement with the corresponding HSE06 calculations. The application of tight binding model to superlattices demonstrates that transferable tight binding model with nearest neighbor interactions can be obtained for group IV and III-V materials.

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Yaohua Tan, Michael Povolotskyi, Tillmann Kubis, Timothy B. Boykin, Gerhard Klimeck. 2016-06-04. Transferable tight binding model for strained group IV and III-V materials and heterostructures. https://doi.org/10.1103/physrevb.94.045311

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