Based on density functional theory calculations, we have studied the effect of Al doping on the electronic structure and gas-sensing properties of biphenylene (BP) nanosheets. We considered all possible NO adsorption centers on BP and Al-BP sheets. If a sp² carbon atom located at the 4-, 6-, and 8-membered rings junction of the BP nanostructure is replaced by an Al atom, a NO molecule is adsorbed horizontally on the doped site with ΔG of −47.06 kcal mol⁻¹. The HOMO-LUMO energy gap (E_g) decreases upon Al doping, which results in reduction of resistivity and therefore, Al-BP1 can detect the NO molecule.

中文翻译：

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Al掺杂联苯纳米片作为NO传感器的理论研究

基于密度泛函理论计算，我们研究了Al掺杂对联苯（BP）纳米片的电子结构和气敏特性的影响。我们考虑了BP和Al-BP板上所有可能的NO吸附中心。如果SP ²位于BP纳米结构的4-，6-，及8-元环结的碳原子被由Al原子代替，一个NO分子上掺杂本站-47.06千卡摩尔的ΔG水平吸附^{- 1}。Al掺杂后，HOMO-LUMO的能隙（E _g）减小，这导致电阻率降低，因此Al-BP1可以检测NO分子。