DFT study of superhalogen and superalkali doped graphitic carbon nitride and its non-linear optical properties
Asmat Ullah Khan, Rasheed Ahmad Khera, Naveed Anjum, Rao Aqil Shehzad, Saleem Iqbal, Khurshid Ayub, Javed Iqbal
Abstract
. TD-DFT calculations show the absorption maxima of doped GCN range from 700 nm to 1350 nm. EDDM analysis provides information on electronic distribution from excited to ground state. All these consequences show doped GCN can be a promising NLO material.
Topics & Concepts
Graphitic carbon nitrideDopingMaterials scienceCarbon fibersNitrideNonlinear opticalCarbon nitrideDensity functional theoryChemical physicsPhysical chemistryNanotechnologyChemistryNonlinear systemComputational chemistryOptoelectronicsPhysicsPhotocatalysisLayer (electronics)Organic chemistryComposite numberComposite materialQuantum mechanicsCatalysisNonlinear Optical Materials ResearchDiamond and Carbon-based Materials ResearchBoron and Carbon Nanomaterials Research