Spin filter effect in heterojunction construct by (3,0) dehydrogenation DNTs/CNTs

Abstract

(3,0) Diamond nanothreads (DNTs) have recently emerged as a pioneering class of ordered sp³ nanomaterials, synthesized through kinetic control of high-pressure solid-state reactions. As a versatile material exhibiting exceptional mechanical properties, DNTs demonstrate significant potential for device applications, particularly in complex environments. Utilizing first-principles simulations, we have demonstrated that the partial dehydrogenation of (3,0)DNTs enable tuning the electrical and magnetic properties. Remarkably, the material can undergo transition from semiconductor to half-metal and back to semiconductor states by altering the position of dehydrogenation. The potential for spin devices based on dehydrogenation (3,0)DNTs represents a promising avenue. Our results reveal the feasibility of achieving spin-polarized currents exceeding 99 % and distinctive negative differential resistance characteristics. Furthermore, the spin current can be effectively modulated by adjusting the unit number of partial dehydrogenation in (3,0)DNTs. These findings strongly suggest that DNTs-based devices could pave a new way for an ideal spin device in complex surroundings.