Electric field and strain mediated zinc blende ZnSe: exploring its potential as a controlled stimulus responsive optical and optoelectronic material

Abstract

Herein, we reveal how stimuli precisely tune and tailor the optoelectronic response of zinc blende ZnSe, making it a candidate for advanced spintronic and optoelectronic technologies. Stimulus-driven bandgap engineering via electric fields and mechanical strain induces dynamic modulation: the bandgap narrows from 0.6 eV to 0.36 eV and widens from 0.67 eV to 1.45 eV under positive and negative electric fields, respectively, due to the Stark effect and phase transitions influenced by electron–electron interactions and the Mott transition. Compressive strain increases the bandgap from 1.6 eV to 2.45 eV, while tensile strain decreases it from 1.6 eV to 0.94 eV. We also investigate the effects of stimuli on the partial and total density of states, charge density, local density of states, and charge transfer, emphasizing the role of Zn (2s, 3d) and Se (2p) orbitals. The HOMO–LUMO gap analysis shows that electric fields enhance stability, while strain reduces it. Additionally, dynamic modulation of optical parameters—such as the dielectric function, refractive index, reflectivity, extinction coefficient, and conductivity—demonstrates controlled optoelectronics. Our findings highlight the potential of stimuli to significantly and dynamically modulate ZnSe electronic and optoelectronic properties, paving the way for innovative miniaturized optoelectronic technologies.