Monitoring Gases Content in Modern Agriculture: A Density Functional Theory Study of the Adsorption Behavior and Sensing Properties of CO(2) on MoS(2) Doped GeSe Monolayer

The reasonable allocation and control of CO(2) concentration in a greenhouse are very important for the optimal growth of crops. In this study, based on density functional theory (DFT), an MoS(2)–GeSe monolayer was proposed to unravel the issues of the lower selectivity, poorer sensitivity and non-recyclability of traditional nanomaterial gas sensors. The incorporation of MoS(2) units greatly enhanced the sensitivity of the pure GeSe monolayer to CO(2) and the high binding energy also demonstrated the thermal stability of the doped structures. The ideal adsorption energy, charge transfer and recovery time ensured that the MoS(2)–GeSe monolayer had a good adsorption and desorption ability. This paper aimed to solve the matter of recycling sensors within agriculture. This research could provide the theoretical basis for the establishment of a potentially new generation of gas sensors for the monitoring of crop growth.