The Structural, Electronic and Optical Properties of Partially Hydrogenated Germanene: A First-Principles Study

The structural, electronic and optical properties have been studied at different occupancies of hydrogen atoms upon germanene using first-principles density functional theory calculations. The electronic and optical parameters: energy bandgap (Eg), dielectric constant ε(0), refractive index n(0), absorption coefficient (Eα) and plasmon energy (ћωp) have been calculated for different occupancy of hydrogen for the first time. The calculated values for 100% occupation of hydrogen are in good agreement with the available experimental and reported values. The above-calculated parameters are essential in the fabrication of several optoelectronic devices and applications.