First-principles calculations to investigate structural and electronic properties of novel halides ZrIX (X = Cl, Br) for photovoltaic application
Yashasvi Naik, Disha Mehta, P.R. Parmar, P. B. Thakor
Topics & Concepts
MonolayerBand gapDensity functional theoryMaterials scienceSemiconductorPhotovoltaic systemTransmittanceDielectricAbsorption (acoustics)Absorption spectroscopyOptoelectronicsRefractive indexChemistryOpticsComputational chemistryNanotechnologyBiologyPhysicsEcologyComposite material2D Materials and ApplicationsMXene and MAX Phase MaterialsInorganic Chemistry and Materials