Systematic strain-induced bandgap tuning in binary III–V semiconductors from density functional theory

Abstract The modification of the nature and size bandgaps for III-V semiconductors is strong interest optoelectronic applications. Strain can be used to systematically tune bandgap over a wide range values induce indirect-to-direct transition (IDT), direct-to-indirect (DIT), other changes in nature. Here, we establish predictive first-principles approach, based on density functional theory, analyze effect uniaxial, biaxial, isotropic strain bandgap. We show that systematic variation possible. For GaAs, DITs are observed at 1.56% compressive 3.52% biaxial tensile strain, while GaP an IDT found 2.63% strain. additionally propose strategy realization by combining with uniaxial Further points identified strained GaSb, InP, InAs, InSb compared elemental semiconductor silicon. Our analyses thus provide approach strain-induced tuning binary semiconductors.