Controlling the electronic and optical properties of HfS<sub>2</sub> mono-layers <i>via</i> lanthanide substitutional doping: a DFT+<i>U</i> study
Kingsley Onyebuchi Obodo, G. Gebreyesus, Cecil Naphtaly Moro Ouma, J. T. Obodo, Stella Ogochukwu Ezeonu, P. Raics, B. Bouhafs
Abstract
Density functional theory with the Hubbard <italic>U</italic> parameter calculations were carried out to investigate the structural, electronic and optical properties of lanthanide dopant atoms in the HfS<sub>2</sub> mono-layer..
Topics & Concepts
LanthanideDopingMaterials sciencePhysical chemistryOptoelectronicsChemistryIonOrganic chemistry2D Materials and ApplicationsMXene and MAX Phase MaterialsPerovskite Materials and Applications