Limitations of ab initio methods to predict the electronic-transport properties of two-dimensional semiconductors: the computational example of 2H-phase transition metal dichalcogenides
Gautam Gaddemane, Sanjay Gopalan, Maarten L. Van de Put, Massimo V. Fischetti
Topics & Concepts
Ab initioSemiconductorTransition metalMaterials scienceAb initio quantum chemistry methodsPhase (matter)Phase transitionElectronic structureCondensed matter physicsChemical physicsStatistical physicsComputational chemistryChemistryPhysicsQuantum mechanicsMoleculeOptoelectronicsCatalysisBiochemistry2D Materials and ApplicationsGraphene research and applicationsMachine Learning in Materials Science