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

Abstract

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 (NEGF). 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 hydrogen-bonded (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 offer different transport pathways for spin-up and spin-down states, leading to thermal SFE, and devices with oxygen-passivated ZBPNRs exhibit strong spin figures of merit (~38) and large spin Seebeck coefficients (~9 mV/K).

Interlayer coupling modulated for thermoelectric transport characterization of black arsenic nanoscale devices

“…In 1993, Hicks and Dresselhaus discovered that nanomaterials have better thermoelectric potential than bulk materials [11]. Since then, various types of nanostructures such as nanoribbons [10,12], nanowires [13], molecular junctions [14,15], etc. have been shown to be effective in improving the ZT value.…”