Electronic and Optical Properties of Hydrogenated Surfaces of Transition Metal Chalcogenides

Using the first-principles calculation, hydrogenation of monolayers of transition metal dichalcogenides (TMDs) (MX₂ with X = S, Se, Te and M =Mo, W) in their stable phases are investigated. The impact of hydrogenation of TMD surfaces on their structural, electronic and optical properties are studied. Hydrogenation of the surface is found to change their electronic and optical properties. Effect of hydrogen in the spin-orbit coupling is also studied. Hydrogen adsorption not only adds stability to the adsorbent but also tunes electronic, optical and magnetic properties, making the system useful for electronic device and sensor applications.