2D electrene LaH 2 monolayer: an ideal ferrovalley direct semiconductor with room-temperature ferromagnetic stability

• Published in: Journal of physics. Condensed matter Vol. 34; no. 47; p. 475303
• Main Authors: Shi, Yongting, Jia, Ningning, Cai, Jiangtao, Lyu, Zhiheng, Liu, Zhifeng
• Format: Journal Article
• Language: English
• Published: 21.11.2022
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/1361-648X/ac96bb

Abstract In developing nonvolatile valleytronic devices, ferromagnetic (FM) ferrovalley semiconductors are critically needed due to the existence of spontaneous valley polarization. At present, however, the known real materials have various drawbacks towards practical applications, including the in-plane FM ground state, low Curie temperature ( T C ), small valley polarization, narrow energy window with clean polarized valley, and indirect bandgap. From first-principles calculations, here we predict an ideal ferrovalley semiconductor , honeycomb LaH 2 monolayer (ML), whose intrinsic properties can overcome all these shortcomings. We demonstrate that LaH 2 ML, having satisfied structural stability, is a FM half-semiconducting electrene ( La 3 + 2 H − ⋅ e − ) with its magnetic moments localized at the lattice interstitial sites rather than La atoms. At the same time, LaH 2 ML holds the following desired attributes: a robust out-of-plane FM ground state with a high T C (334 K), a sizable valley polarization (166 meV), a wide energy window (137 meV) harboring clean single-valley carriers, and a direct bandgap. These results identify a much needed ideal ferrovalley semiconductor candidate, holding the promising application potential in valleytronics and spintronics devices.