DFT study of super-halogen (Al7) doped carbon nitride (C2N) and its nonlinear optical properties
Abid Hussain, N. M. A. Hadia, Mahmoud M. Hessien, Rasheed Ahmad Khera, Saba Zahid, Rao Aqil Shehzad, Ali Raza Ayub, Khurshid Ayub, Javed Iqbal
Topics & Concepts
ChemistryDensity functional theoryBand gapHyperpolarizabilityDopingBasis setHalogenHOMO/LUMOAbsorption (acoustics)Molecular physicsComputational chemistryOptoelectronicsMoleculePolarizabilityOrganic chemistryMaterials scienceComposite materialAlkylNonlinear Optical Materials ResearchBoron and Carbon Nanomaterials ResearchNonlinear Optical Materials Studies