Motivated by the recent advances in stanene based devices for potential application such as superior gas sensors and electronic devices, we systematically investigated the structural configurations, adsorption energies and charge transfer of organic molecules (OM) on stanene sensors using first-principles calculations. The results show that aniline (C₆H₇N) and chlorobenzene (C₆H₅Cl) act as charge acceptors and are chemisorbed on stanene with sizable adsorption energies for the most stable OM/stanene systems. In particular, C₆H₇N/stanene and C₆H₅Cl/stanene systems can open the band gaps with 114.3 and 5.0 meV, respectively. Moreover, adsorption energies, charge transfer and band gaps of OM/stanene systems under external electric field can change dramatically, which indicates that external factors on stanene are highly preferred. Our results provide a theoretical basis for the application of stanene in highly sensitive sensor devices.

受基于 stanene 的设备在潜在应用（例如高级气体传感器和电子设备）方面的最新进展的推动，我们使用第一性原理计算系统地研究了 stanene 传感器上有机分子 (OM) 的结构构型、吸附能和电荷转移。结果表明，苯胺 (C ₆ H ₇ N) 和氯苯 (C ₆ H ₅ Cl) 作为电荷受体并以相当大的吸附能化学吸附在 stanene 上，用于最稳定的 OM/stanene 系统。特别是，C ₆ H ₇ N/stanene 和 C ₆ H ₅Cl/stanene 系统可以分别以 114.3 和 5.0 meV 打开带隙。此外，在外部电场作用下，OM/stanene 系统的吸附能、电荷转移和带隙会发生显着变化，这表明 stanene 的外部因素是高度优选的。我们的研究结果为锡烯在高灵敏度传感器设备中的应用提供了理论基础。