Singular Nonmagnetic Semiconductor ScH3Molecular Nanowire: A New Type of Room-Temperature Spintronic Material

Trihydride molecular nanowire (ScH3) is a nonmagnetic semiconductor with a direct band gap and could retain its structure at temperatures up to 1200 K. In this paper, we report that ScH3could be a new type of ideal room-temperature spintronic material. The simulations of the ScH3field-effect transistor show that ScH3turns into a ferromagnetic (FM) half-metal upon electron- or hole-doping induced by the applied gate voltage. State-of-the-art ab initio calculations reveal that the FM of electron-doped ScH3originates from the 3d electrons of Sc atoms, whereas the FM of hole-doped ScH3originates from the 1s electrons of H atoms, which can be understood by the Stoner picture of band magnetism. The spin-polarized quantum molecular dynamics simulations demonstrate that the ferromagnetic half-metal survives at room temperature. These findings reveal that ScH3is a new type of ideal room-temperature spintronic material and opens a new door for finding spintronic materials compatible with the current technology in the semiconductor industry.