Improving gas sensing properties of graphene by introducing dopants and defects: a first-principles study

By Yong-Hui Zhang, Ya-bin Chen, Kai-Ge Zhou, Caihong Liu, Jing Zeng, Hao-Li Zhang, Yong Peng. Nanotechnology, 2009

1,227 citations recorded by the source corpus.

The interactions between four different graphenes (including pristine, B- or N-doped and defective graphenes) and small gas molecules (CO, NO, NO2 and NH3) were investigated by using density functional computations to exploit their potential applications as gas sensors. The structural and electronic properties of the graphene–molecule adsorption adducts are strongly dependent on the graphene structure and the molecular adsorption configuration. All four gas molecules show much stronger adsorption on the doped or defective graphenes than that on the pristine graphene. The defective graphene shows the highest adsorption energy with CO, NO and NO2 molecules, while the B-doped graphene gives the tightest binding with NH3. Meanwhile, the strong interactions between the adsorbed molecules and the modified graphenes induce dramatic changes to graphene’s electronic properties. The transport behavior of a gas sensor using B-doped graphene shows a sensitivity two orders of magnitude higher than that of pristine graphene. This work reveals that the sensitivity of graphene-based chemical gas sensors could be drastically improved by introducing the appropriate dopant or defect.

Subfields: Electrical and Electronic Engineering, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/152e9242f2fc66e1a7e051bf58c371024a54b930

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In Electrical and Electronic Engineering

1. Wenchao Tian
2. Benjamin Harack
3. M. Hilke
4. I. Torres
5. B. D’Anjou
6. V. Yu
7. L. Kou
8. Xiao Tang

In Materials Chemistry

1. Yi Shen
2. Qile Fang
3. Baoliang Chen
4. Wenchao Tian
5. Benjamin Harack
6. M. Hilke
7. I. Torres
8. B. D’Anjou

Citations in the corpus

• Experimental Review of Graphene (2011, methodology): “In contrast with the ideal, theoretical graphene, experimental graphene contains defects (Chen et al., 2009) and impurities (Chen et al., 2008a; Zhang et al., 2009a), interacts with the substrate (Chen et al., 2008b), has edges and ripples (Katsnelson and Geim, 2008) and is affected by phonons…”
• DFT study of adsorption behavior of NO, CO, NO2, and NH3 molecules on graphene-like BC3: A search for highly sensitive molecular sensor (2018, background): “3 sheet. The calculated E ad of CO on BC 3 is significantly higher than values reported for CO adsorption on pristine graphene (−0.12 eV), N-doped graphene (−0.40 eV), and B-doped graphene (−0.14 eV) [9]. The structure of BC 3 is slightly altered in the 8 | P a g e interaction area. The B atom protr”