Nonlinear variations in the electronic structure of II–VI and III–V wurtzite semiconductors with biaxial strain

Abstract

Using first-principles calculations within many-body perturbation theory, we predict effects of biaxial strain on electronic band gaps and band edges of wurtzite III–V and II–VI semiconductor compounds. We find strain-induced changes in band gaps are large and highly nonlinear. Under both compressive and tensile biaxial strains, II–VI chalcogenide band gaps are predicted to decrease by as much as 0.6 eV for 10% strain; in contrast, III–V nitrides attain maximum gaps for compressive strains near 4%. Whereas nitrides tend to preserve covalent bond angle, more ionic chalcogenides tend to preserve bond length and volume, leading to qualitatively different trends in electronic structure.