Tuning the photocatalytic water-splitting capability of two-dimensional α-In<sub>2</sub>Se<sub>3</sub> by strain-driven band gap engineering
Erik F. Procopio, Renan Narciso Pedrosa, Fábio A. L. de Souza, Wendel S. Paz, Wanderlã L. Scopel
Abstract
by means of density functional theory (DFT) calculations. Our findings reveal that this system exhibits a semiconductor character with an indirect band gap in the ground state, with a compressive biaxial strain leading to an indirect to direct band gap transition. Remarkably, along with the band gap transition, the system displays promising capability to produce hydrogen gas from a visible light photocatalytic water splitting process.
Topics & Concepts
Density functional theoryPhotocatalysisSemiconductorBand gapWater splittingMaterials sciencePhotocatalytic water splittingWork (physics)Visible spectrumChemical physicsStrain (injury)Direct and indirect band gapsGround stateOptoelectronicsNanotechnologyCondensed matter physicsChemistryComputational chemistryAtomic physicsPhysicsThermodynamicsCatalysisInternal medicineBiochemistryMedicine2D Materials and ApplicationsAdvanced Photocatalysis TechniquesChalcogenide Semiconductor Thin Films