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

TL;DR

This paper develops a transferable sp3d5s* tight binding model for strained group IV and III-V materials, accurately capturing strain and interface effects for device modeling.

Contribution

It introduces a transferable tight binding model parameterized with hybrid functional calculations for various strained systems, applicable to heterostructures.

Findings

Good agreement with HSE06 calculations for superlattices

Transferable model effective for different strained systems

Nearest neighbor interactions suffice for accurate modeling

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.