Janus 2H-VSSe monolayer: two-dimensional valleytronic semiconductor with nonvolatile valley polarization

Abstract

Valleytronic as a hot topic in recent years focuses on electrons’ valley degree of freedom as a quantum information carrier. Here, by combining two-band k.p model with high-throughput density functional theory (DFT) calculations, the valley states of Janus 2H-VSSe monolayer are studied which have spontaneous polarization. Nonvolatile valley polarization state is mainly arises from intrinsic ferromagnetism contributed by V-3d electronic configuration and not the spontaneous out-of-plane dipole moment of VSSe monolayer. The effective Hamiltonian model and DFT calculations both showed that the valley splitting mainly originates from the smaller spin splitting coming from the spin–orbit coupling effect rather than the spin splitting of magnetic exchange field. By using the effective Dirac Hamiltonian and Kubo formula, we further calculated the longitudinal and transversal conductivities and absorption spectra of VSSe monolayer which exhibits an anomalous valley Hall effect and clear valley-selective circular dichroism. Our calculations indicate that the modification of valley and spin splitting related to Berry curvature by applying an external strain is more noticeable than by the change of the magnetic moment orientation and electric field. We found that carriers accumulation with particular spin and valley label can be manipulated by tuning effective Hamiltonian parameters. The coexistence of robust in-plane magnetic ordering and spontaneous valley polarization of 2H-VSSe monolayer supports the possibility of applications in spintronics, valleytronics and optoelectronics devices.