Liu Tun, Cui Ziwen, Li Xin, Cui Hao, Liu Yun
School of Traffic and Transportation Engineering, Central South University, Changsha 410083, China.
College of Mobile Telecommunications, Chongqing University of Posts and Telecommunications, Chongqing 401520, China.
ACS Omega. 2020 Dec 24;6(1):988-995. doi: 10.1021/acsomega.0c05654. eCollection 2021 Jan 12.
Exhaled breath analysis by nanosensors is a workable and rapid manner to diagnose lung cancer in the early stage. In this paper, we proposed Al-doped MoSe (Al-MoSe) as a promising biosensor for sensing three typically exhaled volatile organic compounds (VOCs) of lung cancer, namely, CHO, CHO, and CH, using the density functional theory (DFT) method. Single Al atom is doped on the Se-vacancy site of the MoSe surface, which behaves as an electron-donor and enhances the electrical conductivity of the nanosystem. The adsorption and desorption performances, electronic behavior, and the thermostability of the Al-MoSe monolayer are conducted to fully understand its physicochemical properties as a sensing material. The results indicate that the Al-MoSe monolayer shows admirable sensing performances with CHO, CHO, and CH with responses of -85.7, -95.6, and -96.3%, respectively. Also, the desirable adsorption performance and the thermostability endow with the Al-MoSe monolayer with good sensing and desorbing behaviors for the recycle detection of three VOCs. We are hopeful that the results in this paper could provide some guidance to the experimentalists fulfilling their exploration in the practical application, which can also broaden the exploration of transition-metal dichalcogenides (TMDs) in more fields as well.
通过纳米传感器进行呼气分析是一种可行且快速的早期肺癌诊断方法。在本文中，我们使用密度泛函理论（DFT）方法，提出将铝掺杂的二硒化钼（Al-MoSe）作为一种有前景的生物传感器，用于检测肺癌的三种典型呼出挥发性有机化合物（VOCs），即CHO、CHO和CH。单个铝原子掺杂在MoSe表面的硒空位处，其作为电子供体，增强了纳米系统的电导率。对Al-MoSe单层的吸附和解吸性能、电子行为以及热稳定性进行了研究，以全面了解其作为传感材料的物理化学性质。结果表明，Al-MoSe单层对CHO、CHO和CH表现出令人钦佩的传感性能，响应率分别为-85.7%、-95.6%和-96.3%。此外，理想的吸附性能和热稳定性赋予Al-MoSe单层良好的传感和解吸行为，可用于三种VOCs的循环检测。我们希望本文的结果能够为实验人员在实际应用中的探索提供一些指导，这也可以拓宽过渡金属二硫属化物（TMDs）在更多领域的探索。
