Near-Broken-Gap Alignment between FeWO<sub>4</sub>and Fe<sub>2</sub>WO<sub>6</sub>for Ohmic Direct p–n Junction Thermoelectrics
Raphael Schuler, Federico Bianchini, Truls Norby, Helmer Fjellvåg
Abstract
characteristics and the constructed band-alignment diagram support the proposed formation of a near-broken-gap junction. We have additionally performed computational modeling based on density functional theory (DFT) on bulk models of the individual compounds to rationalize the experimental band-alignment diagram and to provide deeper insight into the relevant band characteristics. The DFT calculations confirm an Fe-3d character of the involved band edges, which we suggest is a decisive feature for the unusual band overlap.
Topics & Concepts
Materials scienceBand gapOhmic contactBand diagramOptoelectronicsElectronic structureThermoelectric materialsDensity functional theoryCondensed matter physicsElectronic band structureX-ray photoelectron spectroscopyDirect and indirect band gapsHeterojunctionSemimetalNanotechnologyComputational chemistryPhysicsNuclear magnetic resonanceChemistryThermal conductivityLayer (electronics)Composite materialAdvanced Thermoelectric Materials and DevicesTransition Metal Oxide NanomaterialsChalcogenide Semiconductor Thin Films