Photocatalytic applicability of HfN and tuning it with Mg and Sc alloys: A DFT and molecular dynamic survey
Fatemeh Shirvani, Aliasghar Shokri
Topics & Concepts
Density functional theoryMaterials scienceRaman spectroscopyBand gapSemiconductorBulk modulusElectronic structureAbsorption (acoustics)AnisotropyDirect and indirect band gapsHafniumAbsorption spectroscopyComputational chemistryOptoelectronicsChemistryComposite materialOpticsMetallurgyPhysicsZirconiumMXene and MAX Phase MaterialsInorganic Chemistry and MaterialsSemiconductor materials and devices