The electronic properties of GeC mono layer for deep ocean and aerospace environments: A plasmon approach and first-principles study
摘要
The structural, electronic, optical, and thermodynamic properties of monolayer GeC have been systematically investigated using first-principle calculations. Novel theoretical relations were deduced for the first time to estimate bond lengths, band gaps, and dielectric constants, showing excellent agreement with computed values. Phonon dispersion and binding energy analyses confirm that GeC exhibits good stability. Under hydrostatic pressure, the band gap decreases systematically from 2.084 eV at 0 GPa to 2.036 eV (5 GPa), 1.408 eV (10 GPa), 1.256 eV (15 GPa), 1.107 eV (20 GPa), 0.368 eV (25 GPa), 0.301 eV (30 GPa), and ultimately collapses to 0 eV at 35 GPa. The structure becomes unstable at 90 GPa, suggesting pressure-induced instability. This behavior is particularly relevant for applications in deep ocean environments. GeC exhibits significant optical anisotropy and birefringence across the electromagnetic spectrum. The uniaxial optical anisotropy is 0.383, and the static birefringence Δn(0) is 0.74. It shows strong UV absorption with a maximum absorption coefficient of 1.37 × 105 cm⁻1 and low absorption in the visible range, making it highly suitable for UV detectors and solar cell applications. Negative Gibbs free energy across the temperature range of 0–1000 K indicates thermodynamic feasibility for extreme conditions, including aerospace applications such as propulsion systems and thermal shields. These insights highlight the potential of GeC monolayers as promising candidates for next-generation nanoelectronic, optoelectronic, and aerospace applications.
Graphical abstract