为了研究石墨烯气敏传感器对C
2
H
6
O的吸附机制
建立了2种不同堆叠结构石墨烯纳米条带:单层扶手椅型石墨烯纳米条带(MAGNRs)和由扶手椅型石墨烯纳米条带(AGNRs)与锯齿形石墨烯纳米条带(ZGNRs)拼接形成的石墨烯纳米条带(AGNRs-ZGNRs)。将C
2
H
6
O分别吸附在MAGNRs及AGNRs-ZGNRs结构的表面
采用密度泛函理论第一性原理方法
通过计算吸附能、电荷转移和灵敏度
对不同堆叠结构石墨烯及3种含氧官能团(羟基
环氧基
羧基)修饰结构对C
2
H
6
O的吸附性能进行理论分析和实验验证。结果表明:纯AGNRs-ZGNRs结构对C
2
H
6
O的吸附能和电荷转移的绝对值比纯MGANRs结构的大
吸附距离也小
说明纯AGNRs-ZGNRs结构对C
2
H
6
O的吸附性能更好;含氧官能团的修饰使得MAGNRs结构与纯MAGNRs结构相比对C
2
H
6
O的吸附性能显著提升
其中羟基的修饰效果最好;含氧官能团的修饰使得AGNRs-ZGNRs结构与纯AGNRs-ZGNRs结构相比对C
2
H
6
O的吸附能变化甚微
不仅没有提高对C
2
H
6
O的吸附性能
反而有所降低。综合比较
采用羟基修饰的MAGNRs结构
吸附能的绝对值最大
为-1.12eV
吸附距离最小
为0.328nm
该结构更有利于实现对C
2
H
6
O的检测。
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