Germanene on single-layer ZnSe substrate: Novel electronic and optical properties

In this work, the structural, electronic and optical properties of germanene and ZnSe substrate nanocomposites have been investigated using first-principles calculations. We found that the large direct-gap ZnSe semiconductors and zero-gap germanene form a typical orbital hybridization heterostructure with a strong binding energy, which shows...

Nitrogen Dioxide Gas Sensor Based on Monolayer SnS: A First-Principle Study

The sensing behavior of monolayer tin sulfide (SnS) for four gas molecules (NH₃, NO₂, CO, and H₂O) are studied by the first-principle calculation based on density-functional theory. We calculate adsorption energy, adsorption distance, and Hirshfeld charge to estimate the adsorption ability of monolayer SnS for...