First-principles predictions of two-dimensional Ce-based ferromagnetic semiconductors: CeF2 and CeFCl monolayers

Abstract

Two-dimensional (2D) ferromagnetic (FM) semiconductors hold great promise for the next generation spintronics devices. By performing density functional theory first-principles calculations, both CeF₂ and CeFCl monolayers are studied, our calculation results show that CeF₂ is a FM semiconductor with sizable magneto-crystalline anisotropy energy (MAE) and high Curie temperature (290 K), but a smaller band gap and thermal instability indicate that it is not applicable at higher temperature. Its isoelectronic analogue, the CeFCl monolayer, is a bipolar FM semiconductor, its dynamics, elastic, and thermal stability are confirmed, our results demonstrate promising applications of the CeFCl monolayer for next-generation spintronic devices owing to its high Curie temperature (200 K), stable semiconducting features, and stability. Under biaxial strain from −5% to 5%, the CeFCl monolayer is a semiconductor with sizable MAE, its Curie temperature can increase to 240 K, the easy magnetization axes for CeFCl monolayer are still along the out-of-plane directions because the couplings between Cef_{y(3x²–y²)} and f_{x(x²–3y²)} orbitals in the different spin channels contribute most to the MAE according to second-order perturbation theory.