Engineering width and directness of the band gap in diamond-based materials: An ab initio investigation towards electron-structure features control
Antonio Cammarata, Matúš Kaintz, Tomáš Polcar
Topics & Concepts
DiamondAb initioAb initio quantum chemistry methodsBand gapElectronMaterials scienceCondensed matter physicsDiamond cubicCrystallographyEngineering physicsNanotechnologyMolecular physicsComputational chemistryChemistryPhysicsOptoelectronicsComposite materialQuantum mechanicsMoleculeDiamond and Carbon-based Materials ResearchElectronic and Structural Properties of OxidesHigh-pressure geophysics and materials