Characterization of Silicon Carbide Biphenylene Network through G0W0-BSE Calculations

TL;DR

This study computationally characterizes a novel 2D silicon carbide in biphenylene network form, revealing its stability, electronic properties, and strong excitonic effects using advanced many-body calculations.

Contribution

It introduces a new stable 2D SiC structure in biphenylene network, with detailed analysis of its electronic, optical, and excitonic properties through G0W0-BSE calculations.

Findings

High melting point of ~3475 K.

Direct band gap of 2.16 eV (HSE06) and 2.89 eV (G0W0).

Strongly bound exciton with 0.82 eV binding energy.

Abstract

Two-dimensional silicon carbide stands out among 2D materials, primarily due to its notable band gap, unlike its carbon-based counterparts. However, the binary nature and non-layered structure of bulk SiC present challenges in fabricating its 2D counterpart. Recent advancements in technology have led to the successful synthesis of atomically thin, large-scale epitaxial monolayers of hexagonal-SiC and Si9C15 , marking a significant milestone in semiconductor research. Inspired by these advancements, we have computationally designed another stable phase of 2D-SiC in the popular biphenylene network, termed SiC-biphenylene. This structure is characterized by interconnected polygons of octagons, hexagons, and tetragons arranged periodically. The dynamical and thermal stability has been confirmed through ab initio phonon dispersion and molecular dynamics simulations. The structure demonstrates a high melting point of approximately 3475 K and a direct band gap of 2.16 eV using the HSE06 functional. Upon considering many-body effects, the quasiparticle band gap widens to 2.89 eV at the G0W0 level, indicating pronounced electron correlation effects within the material. The optical spectrum obtained from solving the Bethe-Salpeter equation (G0W0+BSE) identifies the first optically active exciton peak at 2.07 eV, corresponding to a strongly bound exciton with a binding energy of 0.82 eV. Furthermore, the investigation into stable bilayer structures across various stacking configurations highlights the impact of stacking patterns on excitonic binding energies. Our investigation extends to identifying the stable bulk phase of SiC-biphenylene, revealing lower self-energy corrections compared to monolayer and bilayer structures, attributed to increased electron delocalization in bulk structures.