金属半导体氧化物因其易于制造、低功耗和高灵敏度等优点已被研究作为气体传感器材料,其中三氧化钼(MoO3)因具有响应速度快、易于操控、可调性高、可持续性和无毒等特点而得到了广泛的研究。尤其是在研究丙酮气体传感器领域,MoO3发挥了很大作用。在这个背景下,我们进一步探讨了MoO3对丙酮气体的吸附机理,通过在MoO3(010)晶面制造缺陷和掺杂其他金属以提高其对丙酮的吸附性能。本文通过在本征MoO3(010)晶面引入了三种氧空位缺陷,计算了氧缺陷MoO3(010)晶面的电学性能及其对丙酮的吸附性能参数,分析了态密度和差分电荷密度,对比了吸附前后晶面的结构变化。结果表明,氧空位缺陷可以使MoO3禁带宽度变窄,不同的氧空位缺陷对丙酮的最佳吸附位置都在暴露的Mo原子上方,吸附能在−0.4 eV~−0.5 eV之间,暴露Mo原子得到电子0.1 e~0.2 e之间,吸附距离2.1 Å~2.4 Å之间。综上所述,本研究得出丙酮在氧缺陷的MoO3(010)晶面的吸附为化学吸附,且一配位氧缺陷和二配位氧缺陷对丙酮的吸附性能几乎完全相同,氧空位缺陷MoO3(010)晶面对丙酮的吸附性能比本征MoO3(010)晶面明显提高。Metal semiconductor oxides have been studied as gas sensor materials due to their ease of fabrication, low power consumption, and high sensitivity, among which molybdenum trioxide (MoO3) has been widely investigated due to its fast response time, ease of manipulation, high tunability, sustainability, and non-toxicity. Especially in the field of acetone gas sensors, MoO3 plays a great role. In this context, we further explored the adsorption mechanism of MoO3 on acetone gas, and its adsorption performance on acetone has been improved by fabricating defects on the crystal surface of MoO3(010) and doping with other metals. In this paper, three oxygen vacancy defects were fabricated on the intrinsic MoO3(010) crystal surface, and the electrical properties of the oxygen-d
