Marjani Azam, Ghambarian Mehdi, Ghashghaee Mohammad
Department for Management of Science and Technology Development, Ton Duc Thang University, Ho Chi Minh City, Viet Nam.
Faculty of Applied Sciences, Ton Duc Thang University, Ho Chi Minh City, Viet Nam.
Sci Rep. 2021 Jan 12;11(1):842. doi: 10.1038/s41598-020-80343-9.
Black phosphorus nanostructures have recently sparked substantial research interest for the rational development of novel chemosensors and nanodevices. For the first time, the influence of alkali metal doping of black phosphorus monolayer (BP) on its capabilities for nitrogen dioxide (NO) capture and monitoring is discussed. Four different nanostructures including BP, Li-BP, Na-BP, and K-BP were evaluated; it was found that the adsorption configuration on Li-BP was different from others such that the NO molecule preferred a vertical stabilization rather than a parallel configuration with respect to the surface. The efficiency for the detection increased in the sequence of Na-BP < BP < K-BP < Li-BP, with the most significant improvement of + 95.2% in the case of Li doping. The Na-BP demonstrated the most compelling capacity (54 times higher than BP) for NO capture and catalysis (- 24.36 kcal/mol at HSE06/TZVP). Furthermore, the K-doped device was appropriate for both nitrogen dioxide adsorption and sensing while also providing the highest work function sensitivity (55.4%), which was much higher than that of BP (10.4%).
黑磷纳米结构最近引发了大量研究兴趣，旨在合理开发新型化学传感器和纳米器件。首次讨论了碱金属掺杂黑磷单层（BP）对其捕获和监测二氧化氮（NO）能力的影响。评估了包括BP、Li-BP、Na-BP和K-BP在内的四种不同纳米结构；发现Li-BP上的吸附构型与其他结构不同，使得NO分子相对于表面更倾向于垂直稳定而非平行构型。检测效率按Na-BP＜BP＜K-BP＜Li-BP的顺序增加，锂掺杂时提高最为显著（提高了95.2%）。Na-BP表现出最显著的NO捕获和催化能力（比BP高54倍，在HSE06/TZVP水平下为-24.36 kcal/mol）。此外，钾掺杂器件适用于二氧化氮吸附和传感，同时还具有最高功函数灵敏度（55.4%），远高于BP（10.4%）。
