Designing perovskite BFO (111) membrane as an electrochemical sensor for detection of amino acids: A simulation study

Abstract

Perovskite bismuth ferrite-BFO (111) membranes, as a potential sensitive electrochemical sensor, are investigated for the detection of amino acids by molecular dynamics (MD) and density functional theory (DFT) techniques. For the detection mechanism of the ferromagnetic phase BFO (111) membrane, the cation bridge model indicates that there is a electronic signal amplification (0.01–0.09 V), due to the enhancement of Fe3+–COO− triple degeneracy orbit (t2g). It is an excellent detection sensitivity for various AAs that can be used to distinguish the surface charges. However, the Fe-d7/2 momentum changes its orientation from upward to downward, on the anti-ferromagnetic phase BFO (111) membrane. The empty d0 orbital degenerates to the O↓ orbital that weakens the Fe–O electron transfer rate, weakening the electronic signal (0.005–0.05 V).