In this article, a zigzag graphene nanoribbon (ZGNR)-based sensor was built utilizing the Atomistic ToolKit Virtual NanoLab (ATK-VNL), and used to detect nitric oxide (NO), nitrogen dioxide (NO₂), and ammonia (NH₃). The successful adsorption of these gases on the surface of the ZGNR was investigated using adsorption energy (E_ads), adsorption distance (D), charge transfer (∆Q), density of states (DOS), and band structure. Among the three gases, the ZGNR showed the highest adsorption energy for NO with −0.273 eV, the smallest adsorption distance with 2.88 Å, and the highest charge transfer with −0.104 e. Moreover, the DOS results reflected a significant increase of the density at the Fermi level due to the improvement of ZGNR conductivity as a result of gas adsorption. The surface of ZGNR was then modified with an epoxy group (-O-) once, then with a hydroxyl group (-OH), and finally with both (-O-) and (-OH) groups in order to improve the adsorption capacity of ZGNR. The adsorption parameters of ZGNR were improved significantly after the modification. The highest adsorption energy was found for the case of ZGNR-O-OH-NO₂ with −0.953 eV, while the highest charge transfer was found for the case of ZGNR-OH-NO with −0.146 e. Consequently, ZGNR-OH and ZGNR-O-OH can be considered as promising gas sensors for NO and NO₂, respectively.

中文翻译：

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增强锯齿形石墨烯纳米带的检测性能，以检测NO，NO2和NH3气体。

在本文中，使用Atomistic ToolKit虚拟NanoLab（ATK-VNL）构建了基于Z字形石墨烯纳米带（ZGNR）的传感器，并用于检测一氧化氮（NO），二氧化氮（NO ₂）和氨气（NH _3））。使用吸附能研究了这些气体在ZGNR表面的成功吸附（E _ads），吸附距离（D），电荷转移（∆Q），状态密度（DOS）和能带结构。在这三种气体中，ZGNR对NO的吸附能最高，为-0.273 eV，对于NO的吸附距离最小，为2.88Å，而电荷转移最高，为-0.104 e。此外，DOS结果反映了费米能级密度的显着增加，这归因于气体吸附导致ZGNR电导率的提高。然后使用环氧基（-O-）修饰ZGNR的表面一次，然后用羟基（-OH）修饰，最后用（-O-）和（-OH）修饰，以提高吸附能力ZGNR。改性后，ZGNR的吸附参数明显提高。ZGNR-O-OH-NO _2的吸附能量最高具有-0.953 eV的电荷，而ZGNR-OH-NO具有-0.146 e的电荷转移最高。因此，ZGNR-OH和ZGNR-O-OH可以分别视为有前途的NO和NO ₂气体传感器。