Quantitative modeling of point defects in β-Ga<sub>2</sub>O<sub>3</sub> combining hybrid functional energetics with semiconductor and processes thermodynamics
Khandakar Aaditta Arnab, Michael A. Stephens, Isaac Maxfield, Channyung Lee, Elif Ertekin, Ymir Kalmann Frodason, Joel B. Varley, Michael A. Scarpulla
Abstract
Incorporating temperature-dependent bandgap, chemical potentials from thermochemistry & vibrational entropy into DFT defect modeling yields realistic quantitative predictions for defect concentrations in bulk-grown β-Ga 2 O 3 .
Topics & Concepts
ThermochemistryEnergeticsThermodynamicsSemiconductorSemiconductor materialsCrystallographic defectEnthalpyBand gapMaterials scienceStandard enthalpy change of formationChemistryPhysical chemistryPhysicsCrystallographyOptoelectronicsGa2O3 and related materialsAdvanced Photocatalysis TechniquesElectronic and Structural Properties of Oxides