Chemiresistive gas sensors have been widely applied to monitor analytes of environmental,
food and health importance. Among the plethora of materials that can be used for designing …

ZnO is an important material which has been widely applied in photodetector, catalyst, gas
sensor, field emitter, etc. Yet, its inability to absorb visible light, poor charge transport, and …

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 …

This review attempts to compile the physics and chemistry of defects in zinc oxide (ZnO), at
both, the fundamental and application levels. The defects, either inherent ones or introduced …

Finite-size corrections for charged defect supercell calculations typically consist of image-
charge and potential alignment corrections. Regarding the image-charge correction …

The catalytic performances of supported gold nanoparticles depend critically on the nature
of support. Here, we report the first evidence of strong metal–support interactions (SMSI) …

This review aims to briefly outline the Hubbard-U scheme and to investigate the effect of its
inclusion in standard Density Functional Theory on electronic, structural, and optical …

In this paper, a computational study of Li, Na, and K adsorption and migration on pristine
and defective graphene surfaces is conducted to gain insight into the metal storage and …

The band lineup, or alignment, of semiconductors is investigated via first-principles
calculations based on density functional theory (DFT) and many-body perturbation theory …

The presence of dipolar layers determines the functionality of most technologically relevant
interfaces. The present contribution reviews how periodic dipole assemblies modify the …