Abstract
In this paper we investigate O-2 sensing dynamics in BiFeO3 (BFO) nanofibers at various concentrations and temperatures, by using a combined experiment and computer simulation approach. Samples of pristine BFO, Ni-doped BFO, and Pb-doped BFO nanofibers were prepared. By incorporating Ni and Pb, additional acceptor states are introduced in BFO. Density functional theory calculations show that Ni prefers to substitute Fe site while Pb substitutes Bi site, resulting in a new deep donor originating from Ni interstitial defects, along with oxygen vacancies (V-o). We find that both the sensing response and recovery time are shorter in samples made of pristine BFO nanofibers than in Ni- and Pb-doped nanofiber samples. We interpret the observed sensing dynamics through charge transport theory of the major (acceptors) and minor (donors) carriers, and found that the minor carrier compensation plays a significant role in determining the response and recovery time of the sensor device. This minor carrier compensation charge transport mechanism will provide new insights into more robust sensor development strategies, and into the research of ion-electron coupling in chemical dynamics of semiconductors.