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Atomic Scale Design of Graphene based Gas Sensors
Uppsala University, Disciplinary Domain of Science and Technology, Mathematics and Computer Science, Department of Information Technology.
2014 (English)Independent thesis Advanced level (degree of Master (Two Years)), 20 credits / 30 HE creditsStudent thesis
Abstract [en]

In this project work, we have performed Density Functional Theory (DFT) calculations to study the gas (CO, NO and CO2) sensing mechanism of pure and doped (B, N and B-N) graphenesurfaces. Generalized gradient approximation (GGA-PBE) within projector-augmented  wave (PAW) methodology were adopted to investigate the electronic properties  of such materials. The adsorption energies of the various toxic gases (CO, NO, and CO2) on the pure and doped graphene surfaces have been calculated to check their thermodynamic stability and selectivity.The B, N mono-doping has been done to verify whether p- and n-type of doping could improve the graphene's gas sensing properties.

Moreover, B-N co-doping is being done to check whether p-n doping could even further improve their gas sensing mechanism. Here we report  p-n doping on graphene surface significantly improves their gas sensing properties.

Place, publisher, year, edition, pages
IT, 14 023
National Category
Engineering and Technology
URN: urn:nbn:se:uu:diva-224193OAI: oai:DiVA.org:uu-224193DiVA: diva2:715686
Educational program
Masters Programme in Embedded Systems
Available from: 2014-05-06 Created: 2014-05-06 Last updated: 2014-05-06Bibliographically approved

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