Edge passivation oxidation-enhanced spin caloritronics in zigzag blue phosphorus nanoribbons

In this study, the spin caloritronics of zigzag blue phosphorus nanoribbons (ZBPNRs) with edge hydrogenation and oxidation were studied using first-principles calculations and the non-equilibrium Green's function method. Three different cases were considered: two edges of the ZBPNR were oxidized (2O-ZBPNR) and hydrogenated (2H-ZBPNR), one edge was oxidized, and the other was hydrogenated (HO-ZBPNR). Our results show that a perfect thermal spin filtering effect (SFE) and a negative differential thermoelectric resistance (NDTR) can be observed in structures with both 2O-ZBPNR and HO-ZBPNR, whereas these features were not found for 2H-ZBPNR. Furthermore, we confirmed that edge oxygen atoms in ZBPNRs offer different transport pathways for spin-up and spin-down states, leading to thermal SFE, and devices with oxygen-passivated ZBPNRs exhibited strong spin figures of merit (& SIM;38) and large spin Seebeck coefficients (& SIM;9 mV K-1).