Computing with DFT Band Offsets at Semiconductor Interfaces: A Comparison of Two Methods
J.C. Conesa
Abstract
Two DFT-based methods using hybrid functionals and plane-averaged profiles of the Hartree potential (individual slabs versus vacuum and alternating slabs of both materials), which are frequently used to predict or estimate the offset between bands at interfaces between two semiconductors, are analyzed in the present work. These methods are compared using several very different semiconductor pairs, and the conclusions about the advantages of each method are discussed. Overall, the alternating slabs method is recommended in those cases where epitaxial mismatch does not represent a significant problem.
Topics & Concepts
SemiconductorOffset (computer science)Band offsetEpitaxyMaterials scienceBand gapPlane (geometry)Work (physics)OptoelectronicsCondensed matter physicsNanotechnologyComputer sciencePhysicsMathematicsValence bandQuantum mechanicsGeometryLayer (electronics)Programming languageSurface and Thin Film PhenomenaPhysics of Superconductivity and MagnetismQuantum and electron transport phenomena