论文标题
用于炸药检测的磷酸纳米基纳米电极：DFT研究
Phosphorene Nanoribbon Based Nano-Electrodes for Explosives Detection: A DFT Study
论文作者
论文摘要
我们已经探索了使用低维磷烯的纳米级装置来检测基于硝基芳族的爆炸物的可能性。在这项工作中，我们使用先进的第一原理功能理论DFT计算，研究了磷烯纳米苯APNR的结构，电子，吸附和量子转运性能。我们的结果表明，爆炸性分子的吸附远离APNR表面，这既不影响爆炸性分子的结构也不影响APNR表面。但是，由于APNR和爆炸性分子之间的电荷转移，它改变了电子能隙。此外，我们已经检查了使用APNR设备的APNR+爆炸系统的传输函数和当前的电压IV特性曲线，该曲线是使用非平衡绿色功能NEGF与DFT方法相结合的参考。与系统的原始APNR设备相比，在爆炸性分子的存在下，不同的IV特性表明，基于APNR的装置对某些爆炸性分子可能非常敏感和选择性。因此，我们的研究表明，APNR材料可能是检测爆炸物的有吸引力的纳米电视。
We have explored the possibility of using low dimensional phosphorene based nanoscale device for the detection of nitroaromatic based explosives. In this work, we have investigated the structural, electronic, adsorption, and quantum transport properties of phosphorene nanoribbon APNR in the presence of different nitroaromatic compounds NACs using the state-of-the-art first principle density functional theory DFT calculations. Our results reveal that the adsorption of explosive molecules is far from the APNR surface, which neither affects the structure of the explosive molecule nor the APNR surface. However, it changes the electronic energy gap due to the charge transfer between the APNR and explosive molecule. Furthermore, we have examined the transmission function and the current voltage IV characteristic curves for the APNR+explosive systems with the APNR device as a reference employing the nonequilibrium Greens function NEGFs combined with DFT approach. The different IV characteristics compared to pristine APNR device of the system in the presence of explosive molecules indicate that such APNR based device can be very much sensitive and selective towards certain explosive molecules. Hence, our study indicates that APNR material may be an attractive nanodevice for the detection of explosives.
