Investigation of the optical and electronic properties of functionalized Ti3C2 Mxene with halid atoms using DFT calculation
Saeid Khesali Azadi, Mahdiyeh Zeynali, Saeid Asgharizadeh, Mohammad Ali Fooladloo
Topics & Concepts
Materials scienceMonolayerDensity functional theoryBand gapHalogenPhononElectronic band structureElectronic structureDirect and indirect band gapsMetalHybrid functionalCondensed matter physicsChemical physicsMolecular physicsNanotechnologyOptoelectronicsComputational chemistryAlkylPhysicsMetallurgyChemistryOrganic chemistryMXene and MAX Phase Materials2D Materials and ApplicationsFerroelectric and Negative Capacitance Devices