Abstract We report a first-principles study of the electronic and optical properties of BPO (Blue phosphorene oxide) and BPO-V (Blue phosphorene oxide with vacancy) with the adsorption of low molecular weight gases (CH4, CO2, CO, SO2, and O2). Blue phosphorene oxide -with and without vacancies- shows different optoelectronic compared to blue phosphorene. The BPO has proven to be more energetically, and structurally stable than blue phosphorene under ambient conditions. Our calculations show that: Blue phosphorene oxide -with and without vacancies- exhibits different optoelectronic compared to blue phosphorene. Physical adsorption occurs for all gas molecules. Highest values of adsorption energy are found when the monolayers interact with O2 and SO2. This is associated with a modification of conducting nature, which is changed from semiconductor to conductor character, depending on the orientation of adsorbed molecules. By contrast, the coupling with CO and CO2 molecules leads to the lowest values of the energy of adsorption. The observed features of the electronic properties and optical response of BPO + adsorbed-gas complexes allow to suggest that this phosphorene-based structures could be promising candidates for gas sensing applications.

中文翻译：

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蓝色磷烯氧化物层上的小分子气体吸附

摘要 我们报告了 BPO（蓝色磷烯氧化物）和 BPO-V（带空位的蓝色磷烯氧化物）在吸附低分子量气体（CH4、CO2、CO、SO2 和O2)。与蓝色磷烯相比，有空位和没有空位的蓝色磷烯氧化物显示出不同的光电。事实证明，在环境条件下，BPO 比蓝色磷烯在能量和结构上更稳定。我们的计算表明： 与蓝色磷烯相比，蓝色磷烯氧化物 - 有和没有空位 - 表现出不同的光电。所有气体分子都会发生物理吸附。当单分子层与 O2 和 SO2 相互作用时，会发现吸附能的最高值。这与导电性质的改变有关，根据吸附分子的取向，它从半导体特性变为导体特性。相比之下，与 CO 和 CO2 分子的耦合导致吸附能的最低值。观察到的 BPO + 吸附气体复合物的电子特性和光学响应特征表明，这种基于磷烯的结构可能是气体传感应用的有希望的候选者。