Nanostructured materials have gained immense attraction because of their extraordinary
properties compared to the bulk materials to be used in a plethora of applications in myriad …

The hydrogen storage performances of the pure MoS 2 monolayer and the one decorated
with Ti atoms were studied via the first-principles DFT calculations. The Ti atom was …

Silicon carbide films are potential candidates for the development of microsystems with
harsh environmental conditions. In this work, the production of high-purity silicon carbide …

Using first‐principles and analytical potential atomistic simulations, production of defects in
epitaxial graphene (EG) on SiC upon ion irradiation for ion types and energies accessible in …

The epitaxial graphene layer (EG) grown on silicon carbide (SiC) is severely affected by the
presence of the underlying graphene buffer layer (BL). However, little information is …

Molecular modelling is a robust computational method that is essential to the advancement
of sustainable development strategies in many domains. This chapter examines different …

Using first-principles calculations we predict that the electronic properties of graphene buffer
layer (BL) on silicon carbide (SiC) can be modified by defect-induced itinerant states. Band …

Adsorption and dissociation of molecular oxygen on a defective graphene buffer layer (BL)
grown on Si-terminated SiC (0001) are herein studied by means of periodic DFT …