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An ultra-sensitive and selective nitrogen dioxide sensor based on a novel P2C2 monolayer from a theoretical perspective†
Nanoscale ( IF 5.8 ) Pub Date : 2018-11-13 00:00:00 , DOI: 10.1039/c8nr05568h Jin Wang 1, 2, 3, 4, 5 , Jian-ming Lei 1, 2, 3, 4, 5 , Guo-feng Yang 5, 6, 7, 8, 9 , Jun-jun Xue 2, 4, 5, 10 , Qing Cai 1, 2, 3, 4, 5 , Dun-jun Chen 1, 2, 3, 4, 5 , Hai Lu 1, 2, 3, 4, 5 , Rong Zhang 1, 2, 3, 4, 5 , You-dou Zheng 1, 2, 3, 4, 5
Nanoscale ( IF 5.8 ) Pub Date : 2018-11-13 00:00:00 , DOI: 10.1039/c8nr05568h Jin Wang 1, 2, 3, 4, 5 , Jian-ming Lei 1, 2, 3, 4, 5 , Guo-feng Yang 5, 6, 7, 8, 9 , Jun-jun Xue 2, 4, 5, 10 , Qing Cai 1, 2, 3, 4, 5 , Dun-jun Chen 1, 2, 3, 4, 5 , Hai Lu 1, 2, 3, 4, 5 , Rong Zhang 1, 2, 3, 4, 5 , You-dou Zheng 1, 2, 3, 4, 5
Affiliation
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The sensing properties of an α phase black phosphorus carbide (P2C2) monolayer for the adsorption of CO2, H2, H2O, N2, H2S, NH3, O2 and NO2 gases are theoretically investigated using first-principles calculations. We calculate the adsorption energy, equilibrium distance, Mulliken charge transfer, electron localization function, and work function to explore whether P2C2 is suitable for detecting NO2 gas. The results demonstrate that the P2C2 monolayer is highly sensitive and selective to NO2 gas molecules with robust adsorption energy and superior charge transfer due to the existence of strong orbital hybridization between the NO2 molecule and monolayer P2C2. In addition, the results of the work function calculations indicate that field effect transistor type NO2 gas sensors based on P2C2 monolayers are also feasible. Furthermore, the current–voltage curves reveal that the adsorption of NO2 can greatly modify the resistance of the P2C2 monolayer. Our results show that gas sensors based on P2C2 monolayers could be better than those based on black phosphorene (BP) for detecting NO2 molecules in an air mixture. In addition, the recovery time of the P2C2 sensor at T = 300 K was estimated to be short (and even shorter at higher temperatures) for NO2 which satisfies the demands for sustainable use.
中文翻译：
从理论角度出发， 基于新型P 2 C 2单层的超灵敏选择性二氧化氮传感器†
理论上研究了α相黑色碳化磷（P 2 C 2）单层对CO 2，H 2，H 2 O，N 2，H 2 S，NH 3，O 2和NO 2气体的吸附的感测特性。使用第一性原理计算。我们计算了吸附能，平衡距离，Mulliken电荷转移，电子本地化函数和功函数，以探究P 2 C 2是否适合检测NO 2气体。结果表明，P 2 C 2由于NO 2分子与单层P 2 C 2之间存在强烈的轨道杂化作用，因此，单层膜对NO 2气体分子具有高度的敏感性和选择性，具有强大的吸附能和出色的电荷转移能力。另外，功函数计算的结果表明基于P 2 C 2单层的场效应晶体管型NO 2气体传感器也是可行的。此外，电流-电压曲线表明，NO 2的吸附可以极大地改变P 2 C 2单层的电阻。我们的结果表明，基于P 2的气体传感器对于检测空气混合物中的NO 2分子，C 2单层可能会比基于黑色磷烯（BP）的单层更好。另外，对于NO 2，P 2 C 2传感器在T = 300 K时的恢复时间估计较短（甚至在较高温度下更短），这满足了可持续使用的要求。
更新日期：2018-11-13
中文翻译：
从理论角度出发， 基于新型P 2 C 2单层的超灵敏选择性二氧化氮传感器†
理论上研究了α相黑色碳化磷（P 2 C 2）单层对CO 2，H 2，H 2 O，N 2，H 2 S，NH 3，O 2和NO 2气体的吸附的感测特性。使用第一性原理计算。我们计算了吸附能，平衡距离，Mulliken电荷转移，电子本地化函数和功函数，以探究P 2 C 2是否适合检测NO 2气体。结果表明，P 2 C 2由于NO 2分子与单层P 2 C 2之间存在强烈的轨道杂化作用，因此，单层膜对NO 2气体分子具有高度的敏感性和选择性，具有强大的吸附能和出色的电荷转移能力。另外，功函数计算的结果表明基于P 2 C 2单层的场效应晶体管型NO 2气体传感器也是可行的。此外，电流-电压曲线表明，NO 2的吸附可以极大地改变P 2 C 2单层的电阻。我们的结果表明，基于P 2的气体传感器对于检测空气混合物中的NO 2分子，C 2单层可能会比基于黑色磷烯（BP）的单层更好。另外，对于NO 2，P 2 C 2传感器在T = 300 K时的恢复时间估计较短（甚至在较高温度下更短），这满足了可持续使用的要求。
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