Hydrogen adsorption on pristine graphene (PG), graphene with defect (GD), and transition
metal (TM)(Ag, Au, Cu, and Fe) doped graphene is systematically investigated for potential …

Transparent conducting oxides (TCOs), combining the mutually exclusive functionalities of
high electrical conductivity and high optical transparency, lie at the center of a wide range of …

With the rapid development of electric vehicles and mobile technologies, there is a high
demand for electrochemical energy storage devices and electrochemical energy conversion …

Native defects in semiconductors play an important role in their optoelectronic properties.
Nickel oxide (NiO) is one of the few wide-gap p-type oxide semiconductors and its …

The mechanisms that drive metal-to-insulator transitions (MIT) in correlated solids are not
fully understood, though intricate couplings of charge, spin, orbital, and lattice degrees of …

Niobium-doped nickel oxide (NiO: Nb) thin films were investigated as p-type layer for all
oxide transparent solar cells. The NiO: Nb films were grown by sputtering on room …

We perform a comprehensive theoretical study of the pressure-induced evolution of the
electronic structure, magnetic state, and phase stability of the late transition metal …

During the past decade, Gallium Oxide (Ga2O3) has attracted intensive research interest as
an ultra-wide-bandgap (UWBG) semiconductor due to its unique characteristics, such as a …

First principles calculations through density functional theory (DFT)+ U method were
performed to assess the effect of Li interstitial doping on the optoelectronic properties of NiO …

The electronic structure of nickel dichalcogenides, NiS 2 and NiSe 2, in monolayer form, is
studied employing first-principles methods. We assess the importance of band ordering …