不斷擴大的人類活動和迅速的工業發展，使得空氣污染的問題變得日益嚴重。其中工廠排放的污染氣體會導致酸雨、全球暖化，乃至於危害人類健康。因此，如何有效偵測並監控這些有害氣體在近年來成為一項重要的議題。新穎的二維材料BiOI，由於其獨特的層狀結構、高比表面積、良好的電光特性、且價格便宜等優點引起了科學界和業界的廣泛關注。然而BiOI當作氣體感測器的應用，計算上並沒有太多的深入探討。因此，我們使用密度泛函理論 (DFT) 探討氣體分子(NO, NO2, SO2, SO3, O2 及 H2O) 對BiOI (001) 和 (012) 以及BiOI (001)的缺陷表面上的吸附及感測特性。首先，我們利用分子動力學 (AIMD) 的模擬，確認三種BiOI表面在室溫下都具有良好的穩定性。此外，DFT計算結果顯示NO分子吸附在BiOI (001)表面上擁有最大的吸附能，而NO2分子及SO3分子分別在缺陷BiOI (001)表面及原始BiOI (012)表面上具有最大的吸附能。
接著我們使用非平衡格林函數方法 (NEGF) 計算了氣體分子吸附在表面上時的電流-電壓曲線關係。計算結果顯示了不同的材料表面對於不同的氣體具有特定的靈敏度，其中BiOI (001)表面對NO分子具有最好的靈敏度。另一方面，我們觀察到在BiOI (012)表面施加x或y方向的電流時，分別對於NO2和SO3氣體的偵測有著不一樣的靈敏度。此外，我們探討熱力學中的波茲曼分布對於BiOI表面選擇性的影響，計算結果顯示BiOI表面對偵測氣體有著極其出色的選擇性。
最後，本研究計算了感測器的恢復時間，計算結果發現NO分子在BiOI (001)表面以及NO2分子在BiOI (012)表面具有極低的恢復時間(分別為0.16 ns及3.89 s)，但是，BiOI (012)表面對於SO3有著較長的恢復時間，需要藉由提升操作溫度來維持材料的重複使用性。總結來說，BiOI表面具有良好的熱穩定性，對偵測氣體的高靈敏度和選擇性，基於上述結果我們可預期BiOI有機會成為高潛力的感測器材料。

With the development of human and industrial activities, air pollution has become a more serious problem, causing acid rain, global warming, and even endangering human health. As a result, it has become very critical to determine how to detect and monitor these toxic gases. In recent years, there has been considerable interest in the two-dimensional material BiOI due to its unique layered structure, good optical and electrical properties, and high specific surface area. However, few studies have been published on the sensing research of this extraordinary BiOI material. In this context, this thesis presents computational investigations of the adsorption behavior and sensing properties of NO, NO2, SO2, SO3, O2, and H2O gas molecules on the pristine and defective BiOI surfaces by density functional theory (DFT) calculations. AIMD simulation results show that all surfaces are thermally stable at room temperature. In addition, DFT results show that the NO molecule can stably adsorb on the pristine BiOI (001) surface. Meanwhile, NO2 and SO3 molecules can stably adsorb on the defective BiOI (001), and pristine BiOI (012) surfaces, respectively.
Next, we studied the current-voltage (I-V) curve of all surfaces toward the detected gases using nonequilibrium Green's function (NEGF) formalism. We found that the pristine BiOI (001) surface is particularly sensitive to the NO molecule. When we applied x-direction or y-direction voltage into the system, we found that the pristine BiOI (012) surface exhibits different sensitivity towards the NO2 and SO3 molecules, respectively. Moreover, we used Boltzmann distribution to determine the selectivity of each detected gas. The calculated results demonstrate that the pristine BiOI (001) and (012) surfaces have excellent selectivity towards the target gas.
Finally, we explored the recovery time of various BiOI surfaces. The recovery time of NO and NO2 molecules on the pristine BiOI (001) and (012) surfaces is 0.16 ns and 3.89 s. Nevertheless, the recovery time for the SO3 molecule on the BiOI (012) surface is too long, so it is necessary to increase the operating temperature to reduce the recovery time. Based on these results, the pristine BiOI (001) and (012) surfaces exhibit great thermal stability and high sensitivity and selectivity towards the target gas, suggesting that this two-dimensional BiOI substrate could be a potential material for sensing applications.

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