Electronic and Structural Properties of Antibacterial Ag–Ti-Based Surfaces: An Ab Initio Theoretical Study

Coatings with tunable multifunctional features are important for several technological applications. Ti-based materials have been used in diverse applications ranging from metallic diodes in electronic devices up to medical implants. This work uses ab initio calculations to achieve a more fundamental understanding of the structural and electronic properties of β-TiNb and its passive TiO2 film surfaces upon Ag addition, investigating the alterations in the electronic band gap and the stability of the antibacterial coating. We find that Ag’s 4d electrons introduce localized electron states, characterized by bonding features with the favoured Ti first neighbour atoms, approximately −5 eV below the fermi level in both β-TiNb bulk and surface. Ag’s binding energy on β-TiNb(110) depends on the local environment (the lattice site and the type of bonded surface atoms) ranging from −2.70 eV up to −4.21 eV for the adatom on a four-fold Ti site, offering a variety of options for the design of a stable coating or for Ag ion release. In Ti–O terminated anatase and rutile (001) surfaces, surface states are introduced altering the TiO2 band gap. Silver is bonded more strongly, and therefore creates a more stable antibacterial coat on rutile than on anatase. In addition, the Ag coating exhibits enhanced 4d electron states at the highest occupied state on anatase (001),which are extended from −5 eV up to the Fermi level on rutile (001), which might be altered depending on the coat structural features, thus creating systems with tunable electronic band gap that can be used for the design of thin film semiconductors.