Fig. 1. ZGNR/C₉H₅N/ZGNR molecular electronic device schematic diagram consisted of a semi-infinite ZGNR left electrode/a central scattering region/a semi-infinite right ZGNR electrode, the red dashed line area represents the central scattering region. (a)−(c) denotes the marked 2nd, 3rd and 5th N atom of the C₉H₅N molecular; (d) and (e) illustrates the model of the 0° and 90° angle between the C₉H₅N molecule and graphene nanoribbon electrodes, respectively. 由半无限长锯齿型石墨烯纳米带左电极/中心散射区/半无限长锯齿型石墨烯纳米带右电极组成的ZGNR/C₉H₅N/ZGNR分子电子器件结构示意图, 红色方框区域表示中心散射区　(a)—(c)分别对应喹啉C₉H₅N分子中氮原子N处于编号2, 3和5处; (d)和(e)给出喹啉C₉H₅N分子平面与石墨烯纳米带电极平面成0°和90°时的模型

Fig. 2. The current-voltage (I-V) curve (a) and conductance (b) of the device. 器件电流-电压(I-V)曲线(a)和电导(b)

Fig. 3. The transmission spectrum of the device (a) M1, (b) M2 and (c) M3 under the bias voltage of 0, ±0.4 V, ±0.9 V and ±1.5 V, where the (black) dashed lines and shaded area denote the bias window and the integrated area of the transmission coefficient in the bias window, respectively.器件(a) M1、(b) M2和(c) M3在0, ±0.4 V, ±0.9 V以及±1.5 V偏压下的透射谱, 图中的黑色虚线和阴影部分面积分别表示偏压窗和偏压窗内的透射系数积分面积

Fig. 4. The (a) I-V curve and (b) conductance of the M1 device when the angle between the C₉H₅N molecule and graphene nanoribbon electrodes is 0°, 30°, 45°, 60°, 90° and –90°, respectively. M1器件喹啉C₉H₅N分子平面与石墨烯纳米带电极成0°, 30°, 45°, 60°, 90°和–90°的(a)I-V曲线和(b)电导

Fig. 5. The transmission spectra for the angle between the C₉H₅N molecules and graphene nanoribbon electrodes is (a) 0°, (b) 30°, (c) 45°, (d) 60° and (e) 90°, respectively, under the bias voltage of 0, ± 0.3 V, ± 0.9 V and ± 1.5 V, where the (black) dashed lines and shaded area denote the bias window and the integrated area of the transmission coefficient in the bias window, respectively. 偏压0, ± 0.3 V, ± 0.9 V以及 ± 1.5 V下喹啉C₉H₅N分子平面与石墨烯纳米带电极分别成 (a) 0°, (b) 30°, (c) 45°, (d) 60°和(e) 90°时的透射谱, 图中的黑色虚线和阴影部分面积分别表示偏压窗和偏压窗内透射系数积分面积

Fig. 6. The transmission spectrum of the C₉H₅N molecule and the ZGNR electrodes at the angle of 0°, 30°, 45°, 60°, 90° and –90° under the 0 bias, where the (red) dashed line denotes the Fermi level. 零偏压下, 喹啉C₉H₅N分子平面与石墨烯纳米带电极成0°, 30°, 45°, 60°, 90°和–90°角度下的透射谱, 其中红色虚线表示费米能级

Fig. 7. The real space charge density for the angle between the C₉H₅N molecule and graphene nanoribbon electrodes is (a) 0°, (b) 60°, (c) 90° and (d) –90°, respectively under the 0 bias voltage. 零偏压下, 喹啉C₉H₅N分子平面与石墨烯纳米带电极成　(a) 0°, (b) 60°, (c) 90°和(d) –90°时的实空间电荷密度