Atomistic Study of the Bandgap Engineering of Two-Dimensional Silicon Carbide by Hydrogenation

This work studiedhydrogen adsorption by a two-dimensional siliconcarbide using a combined molecular dynamics and density functionaltheory approach. The geometrical properties of partially and fullyhydrogenated structures were investigated, considering the effectof zero-point energy. The preferred hydrogen atom location is on topof silicon atoms. The hydrogen interaction energies were obtainedfor the first time as the attractive force. For fully hydrogenated2D SiC, the chair-like conformer is the most stable configuration,and the next is the boat-like conformer, while the table-like structureis not stable. The coverage and arrangement of the adsorbed hydrogenatoms significantly influence the values of the direct/indirect bandgapsof the considered systems, increasing the bandgap to 4.07, 3.64, and4.41 eV for chair-like, table-like, and boat-like, respectively. Theirdynamical stability was investigated by phonon dispersion calculations.The obtained results can serve as a guide for the application of hydrogenatedtwo-dimensional silicon carbide in optoelectronic applications inmanufacturing innovation.