▎ 摘　　要

Six different interfaces namely, armchair Graphene (aGNR), zigzag Graphene (zGNR), and surface defect zigzag Graphene (zGNR1) nanoribbons with uni-and bilaminar < 001 > -oriented NiO were studied. First, the Mulliken mean and difference populations, the interface energy, and the interface adhesion energy were calculated by the Cambridge sequential total energy package (CASTEP). The aGNR/NiO interface showed higher interface adhesion energy and Mulliken population mean as compared to the other interface structures (i.e., aGNR/NiO was more compact than the rest of interfaces). Moreover, the lowest interface energy and Mulliken difference population values along with the negligible aberration state clearly revealed aGNR/NiO to be the best interface among those studied herein. Subsequently, the current-voltage (I-V) curves indicate the aGNR/NiO/aGNR device presents memory effect while tracing the path back in the current data, but not switching between positive and negative voltages due to the device unipolar behavior. The mechanism of resistive switching is demonstrated by performing density functional tight binding and much more (DFTB+) dynamics. (C) 2017 Author(s).