理論計算研究CO和NO分子在無缺陷和具缺陷Janus MoSSe單分子層上之感測性質

Theoretical Investigation of the Sensing Property for CO and NO Molecules over Pristine and Defected Janus MoSSe Monolayer

陳品瑄(Pin-Syuan Chen) ； 陳威憶(Wei-Yi Chen) ； 蘇予倫(Yu-Lun Su) ； 廖堅銘(Chien-Ming Liao) ； 葉丞豪(Chen-Hao Yeh)

《化學》 80卷3期 (2022/06) Pp. 241-249

https://doi.org/10.6623/chem.202206_80(3).006

摘要

在過去的十年中，二維（2D）過渡金屬二硫化物（TMD）在光電材料、光催化和氣體感測器等許多領域得到了研究。此外，近期Janus 2D TMDs材料的發展也相當令人關注。Janus 2D TMDs是具有獨特不對稱結構的新一代二維材料，可用於壓電材料和氣體感測器之應用。在本篇文章中，我們使用密度泛函理論計算一氧化碳（CO）與一氧化氮（NO）分子在無缺陷和有缺陷的Janus MoSSe單分子層上的感測性質。我們的結果顯示在無缺陷的Janus MoSSe單分子層上CO和NO分子吸附能都不大，但相比之下NO分子略大於CO分子。此外在有缺陷的Janus MoSSe單分子層上，CO和NO分子吸附能的吸附能會急劇增加，增幅分別為10倍和15倍之多。經由電子結構分析後，我們發現無論無缺陷和有缺陷的Janus MoSSe單分子層都會將電子傳遞至NO分子的π*軌域，尤其在具缺陷之表面上特別強烈。由於NO分子與Janus MoSSe單分子層之間的強化學交互作用力，使得NO分子的感測效果皆優於CO分子，其中當經由缺陷工程所形成之具缺陷的Janus MoSSe單分子層對NO分子的吸附力相當高，因此可做為新型的氣體／固體介面形式之半導體化學感測器材料。

關鍵字

密度泛函理論 ； 二維Janus MoSSe材料 ； 毒性氣體感測器 ； 缺陷工程

並列摘要

In the past decade, two-dimensional (2D) transition metal dichalcogenides (TMDs) have been investigated in many fields, including optoelectronic materials, photocatalysts, and gas sensors. In addition, the recent development of Janus 2D TMDs materials is also quite interesting. Janus 2D TMDs are a new generation of 2D materials with unique asymmetric structures for piezoelectric materials and gas sensor applications. In this work, we adopted density functional theory to calculate the sensing properties of carbon monoxide (CO) and nitric oxide (NO) molecules on pristine and defected Janus MoSSe monolayers. Our results show that the adsorption energies of CO and NO molecules are not large on the pristine Janus MoSSe monolayer, but the one of the NO molecules is slightly larger than the CO molecule by comparison. Furthermore, on the defected Janus MoSSe monolayer, the adsorption energies of CO and NO molecules increase extremely by as much as 10-times and 15-times, respectively. According to the electronic property analysis, we found that both the pristine and defected Janus MoSSe monolayers will transfer electrons to the π* orbital of the NO molecule, especially on the defected Janus MoSSe monolayer. Due to the strong chemical interaction between NO molecules and the Janus MoSSe monolayer, the sensing effect of NO molecules is better than that of CO molecules. As a result, the defect engineering for the Janus MoSSe monolayer can be used as a new type of promising semiconductor chemical sensor material in gas/solid interface fields.

並列關鍵字

Density functional theory ； 2D Janus MoSSe Material ； Toxic gas molecules sensor ； Defect engineering