A holistic approach of strain-induced and spin-orbit coupling governed structural, optical, electrical and phonon properties of Janus MoSSe heterostructure via DFT theory

Abstract

Abstract Spintronics and optoelectronic equipment benefit from efficient modification of electrical and optical characteristics for Van der Waals heterostructures. Janus MoSSe, in two dimensions, has superior electronic, optical, and phonon properties. Based on these characteristics, we evaluate the effects of biaxial compressive and tensile strain ranges of −6% to +6% on the structural, optical, spin–orbit coupling, and phonon properties of two-dimensional MoSSe employing first-principles-based density functional theory calculations. At K-point, MoSSe possesses a direct band gap of 1.665 eV, making it a semiconductor. Yet, applying tensile strain, we can observe that the bandgap of MoSSe has declined. On the other hand, the bandgap of MoSSe rises due to the compressive strain. From the phonon properties, it is clear that the stability of the monolayer MoSSe is observed in the case of tensile strain. With the increase of compressive strain, it loses its stability. With a photon energy of 2.5 eV, MoSSe exhibits three times greater optical absorption than other photon energy levels. In comparison to two monolayers (MoS2, MoSe2), the MoSSe heterostructure shows an elevated optical absorption coefficient in the visible light band, according to our calculations of its dielectric constant and optical absorptionThe MoSSe dielectric constant’s peaks shift to the stronger photon energy as compressive strain is increased; in contrast, if tensile strain is added, the highest points shift to the less powerful photon energy. This suggests that the spin–orbit coupling (SOC) in MoSSe heterostructures can be enhanced under strain, which has implications for spintronics. The effect of strain can be used to tailor the phonon behaviors of MoSSe, which can be useful for controlling the material’s mechanical and thermal characteristics. The versatility of the electronic and optical properties of the material under strain can be harnessed to design novel devices such as strain sensors, optoelectronic modulators, and detectors.