Pressure-induced tunability and conductivity minimum in 3C-SiC for optoelectronic applications

Area of Science:

• Materials Science
• Condensed Matter Physics
• Computational Chemistry

Background:

• Cubic silicon carbide (3C-SiC) is a semiconductor with potential applications in harsh environments.
• Understanding pressure effects on material properties is crucial for device design.

Purpose of the Study:

• To investigate the pressure-induced tuning of optoelectronic properties in 3C-SiC.
• To elucidate the microstructural mechanisms behind these pressure-dependent changes.

Main Methods:

• First-principles calculations were employed to simulate 3C-SiC under varying pressures.
• Hirshfeld topological analysis (HTA) was used to analyze the crystal structure and void spaces.

Main Results:

• Lattice parameter decreased from 4.380 Å to 4.088 Å with increasing pressure up to 65.6 GPa.
• Significant blueshifts observed in dielectric function and reflectivity.
• A minimum in electrical conductivity was identified at 26.6 GPa, correlated with void volume evolution via HTA.

Conclusions:

• Pressure significantly alters 3C-SiC's optoelectronic behavior.
• HTA provides microstructural insights into conductivity changes.
• 3C-SiC shows promise for pressure sensors and tunable devices in extreme conditions.