Strain Engineering of the Electronic and Optical Properties of Predicted Janus CaFBr Monolayer for Potential Use in Optoelectronic Devices: A Density Functional Theory Study

Abstract

Herein, the biaxial strain effect is investigated on the structural, electronic, and optical properties of 1T and 1H phases of Janus CaFBr monolayer in the framework of density functional theory. It is found that both phases of the Janus CaFBr monolayer are direct semiconductors at equilibrium, with bandgaps of 3.90 and 3.55 eV for 1T and 1H phases, respectively. The thermodynamic stability is examined via cohesive energy and phonon dispersion. The bandgap decreases linearly and is nearly parabolic for 1T and 1H phases, respectively, when switching from the tensile to compressive strain with a drastic shift from direct to indirect bandgap at −10% of compressive strains. The calculated dielectric function and optical properties such as reflectivity, refractive index, extinction, and absorption coefficients enhance under biaxial with an improvement of the absorption coefficient especially in the visible and ultraviolet (UV) regions for 1H and 1T phases, respectively, which is in line with the dielectric constant. The results suggest that the Janus CaFBr monolayer might be a potential candidate for optoelectronic applications in visible/UV detection and absorption.